Molecular Details

DICL_CP_0344178 - dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0344178

PubChem CID

4485

Molecular Formula

C₁₇H₁₈N₂O₆

Molecular Weight

346.339 g/mol

Synonyms/Alias

[nifedipine; 21829-25-4; Adalat; Procardia; Procardia XL; Adalat CC; Fenihidine; Citilat; Cordipin; Corinfar; Oxcord; Coracten; Fenihidin; dimethyl 2;6-dimethyl-4-(2-nitrophenyl)-1;4-dihydropyridine-3...[nifedipine; 21829-25-4; Adalat; Procardia; Procardia XL; Adalat CC; Fenihidine; Citilat; Cordipin; Corinfar; Oxcord; Coracten; Fenihidin; dimethyl 2;6-dimethyl-4-(2-nitrophenyl)-1;4-dihydropyridine-3;5-dicarboxylate; Afeditab CR; Bay-a-1040; Nifediac; Nifedipinum; Adalate; Adapine; Nifedical; Afeditab; Cordafen; Cordaflex; Corynphar; Hexadilat; Introcar; Kordafen; Nifecard; Nifedipino; Nifedipres; Tibricol; Anifed; Glopir; Nifecor; Nifedin; Nifelat; Pidilat; Sepamit; Zenusin; Orix; Adipine XL; Adalat LA; BAY A 1040; 1;4-Dihydro-2;6-dimethyl-4-(2-nitrophenyl)-3;5-pyridinedicarboxylic acid dimethyl ester; 3;5-Pyridinedicarboxylic acid; 1;4-dihydro-2;6-dimethyl-4-(2-nitrophenyl)-; dimethyl ester; Nifedical XL; Nifedipine slow release; CCRIS 6074; CHEBI:7565; Nifedipinum [INN-Latin]; Nifedipino [INN-Spanish]; I9ZF7L6G2L; MFCD00057326; NSC-757242; 3;5-dimethyl 2;6-dimethyl-4-(2-nitrophenyl)-1;4-dihydropyridine-3;5-dicarboxylate; DTXSID2025715; EINECS 244-598-3; CHEMBL193; UNII-I9ZF7L6G2L; BRN 0497773; Dimethyl 1;4-dihydro-2;6-dimethyl-4-(2-nitrophenyl)-3;5-pyridinedicarboxylate; Dimethyl 1;4-dihydro-2;6-dimethyl-4-(2-nitrophenyl)-3;5-pyridinedicarboxylate; MLS000028521; DTXCID205715; BAY-a 1040; HSDB 7775; 4-(2-Nitrophenyl)-2;6-dimethyl-3;5-dicarbomethoxy-1;4-dihydropyridine; Dimethyl 1;4-dihydro-2;6-dimethyl-4-(o-nitrophenyl)-3;5-pyridinedicarboxylate; NSC 757242; NCGC00015748-11; Chronadalate; Dignokonstant; Niphedipine; Adapress; Aldipin; Alfadal; Angipec; Aprical; Bonacid; Calcibloc; Calcigard; Calcilat; Cardifen; Cardilat; Cardionorm; Cordalat; Cordicant; Cordilan; Corotrend; Dilafed; Dipinkor; Duranifin; Ecodipi; Ecodipin; Fenamon; Hadipin; Macorel; Megalat; Myogard; Nifedicor; Nifelan; Nificard; SMR000058291; Alonix; Anpine; Camont; Fedcor; Depin; Alat; Adalat Retard; CAS-21829-25-4; Fedcor Retard; Adalat Crono; Chronadalate LP; Nifedipinum (INN-Latin); Adalat Oros; Ecodipin E; Apo-Nifed; Nifedipino (INN-Spanish); Nifensar XL; Alonix S; Fenamon SR; Adalat CR; Adalat FT; Adalat LP; Adalat PA; NIFEDIPINE (MART.); NIFEDIPINE [MART.]; Adalat GITS; 4-(2-Nitrophenyl)-2;6-dimethyl-1;4-dihydropyridin-3;5-dicarbonsaeuredimethylester; NIFEDIPINE (USP-RS); NIFEDIPINE [USP-RS]; Adalat 5; 5-22-04-00268 (Beilstein Handbook Reference); Adalat 10; Adalat 20; Adalat GITS 30; NIFEDIPINE (EP MONOGRAPH); NIFEDIPINE (USP IMPURITY); NIFEDIPINE [EP MONOGRAPH]; NIFEDIPINE [USP IMPURITY]; Alpha-Nifedipine Retard; Emaberin; NIFEDIPINE (USP MONOGRAPH); NIFEDIPINE [USP MONOGRAPH]; Dilcor; Aprical long; Slofedipine XL; Fortipine LA; Tensipine MR; 2;6-Dimethyl-3;5-dicarbomethoxy-4-(2-nitrophenyl)-1;4-dihydropyridine; 4-(2-Nitrophenyl)-2;6-dimethyl-3;5-dicarbomethoxy-1;4-dihydropyridine; Adalate LP; Adalat XL; Nifedipine (USAN:USP:INN:BAN:JAN); Nifedipine [USAN:USP:INN:BAN:JAN]; Dimethyl 4-(2-nitrophenyl)-2;6-dimethyl-1;4-dihydropyridine-3;5-dicarboxylate; Procardia (TN); 193689-82-6; Adalat (TN); Afeditab CR (TN); SR-01000075332; nifedipina; BAYa1040; Aldipine; NifedicalXL; NifedipineER; ProcardiaXL; AfeditabCR; NifedicalXLXL; Nifediac Cc; Nifedipine;(S); BAY 1040; KB-1712P; Prestwick_357; Nifedipine (Adalat); Spectrum_000979; Tocris-1075; NIFEDIPINE [MI]; NIFEDIPINE [INN]; NIFEDIPINE [JAN]; Opera_ID_1816; Prestwick0_000063; Prestwick1_000063; Prestwick2_000063; Prestwick3_000063; Spectrum2_001058; Spectrum3_000516; Spectrum4_000074; Spectrum5_001278; Lopac-N-7634; NIFEDIPINE [HSDB]; NIFEDIPINE [USAN]; NifedipineExtended Release; NIFEDIPINE [VANDF]; Dimethyl 2;6-dimethyl-4-(2-nitrophenyl)-1;4-dihydro-3;5-pyridinedicarboxylate; N 7634; cid_4485; SCHEMBL3968; NIFEDIPINE [WHO-DD]; NIFEDIPINE [WHO-IP]; BIDD:PXR0034; CBiol_001826; Lopac0_000819; Oprea1_788617; BSPBio_000245; BSPBio_001391; BSPBio_002071; KBioGR_000111; KBioGR_000627; KBioGR_002400; KBioSS_000111; KBioSS_001459; KBioSS_002405; MLS000758222; MLS001148146; MLS001401371; BIDD:GT0442; DivK1c_000313; SPECTRUM1500431; SPBio_001016; SPBio_002166; BPBio1_000271; GTPL2514; Nifedipine (JP17/USP/INN); NIFEDIPINE [ORANGE BOOK]; BCBcMAP01_000046; HMS500P15; KBio1_000313; KBio2_000111; KBio2_001459; KBio2_002400; KBio2_002679; KBio2_004027; KBio2_004968; KBio2_005247; KBio2_006595; KBio2_007536; KBio3_000221; KBio3_000222; KBio3_001571; KBio3_002879; C08CA05; TN 873R; cMAP_000042; NINDS_000313; Bio1_000112; Bio1_000601; Bio1_001090; Bio2_000111; Bio2_000591; HMS1361F13; HMS1568M07; HMS1791F13; HMS1920P19; HMS1989F13; HMS2051O03; HMS2089H11; HMS2091H20; HMS2095M07; HMS2233B22; HMS3262D19; HMS3267G06; HMS3393O03; HMS3412E17; HMS3651M19; HMS3676E17; HMS3712M07; HMS3748O21; Pharmakon1600-01500431; NIFEDIPINUM [WHO-IP LATIN]; BCP21147; HY-B0284; L-Type Calcium Channel Blocker III; Tox21_110212; Tox21_200304; Tox21_500819; BBL023163; BDBM50000778; BDBM50101817; CCG-40115; HB1228; NSC757242; NSC786036; s1808; STK735567; AKOS002942507; AKOS037515769; Nifedipine - CAS 21829-25-4; Nifedipine; >=98% (HPLC); powder; Tox21_110212_1; AC-8061; CCG-100758; DB01115; KS-1456; LP00819; NC00008; NSC-786036; SDCCGSBI-0050796.P005; 4-(2-Nitrophenyl)-2;6-dimethyl-1;4-dihydropyridin-3;5-dicarbonsaeuredimethylester [German]; IDI1_000313; IDI1_033861; Bay-1040;Bay 1040;Bay1040; NCGC00015748-01; NCGC00015748-02; NCGC00015748-03; NCGC00015748-04; NCGC00015748-05; NCGC00015748-06; NCGC00015748-07; NCGC00015748-08; NCGC00015748-09; NCGC00015748-10; NCGC00015748-12; NCGC00015748-13; NCGC00015748-14; NCGC00015748-15; NCGC00015748-17; NCGC00015748-33; NCGC00021710-02; NCGC00024983-01; NCGC00024983-02; NCGC00024983-03; NCGC00024983-04; NCGC00024983-05; NCGC00024983-06; NCGC00024983-07; NCGC00024983-08; NCGC00091707-01; NCGC00091707-02; NCGC00091707-03; NCGC00257858-01; NCGC00261504-01; BN166183; CPD000058291; PD003075; PD033039; SY074220; SBI-0050796.P004; EU-0100819; N0528; NS00002967; SW219724-1; BIM-0050796.0001; C07266; D00437; EN300-120627; Q39111; AB00052051-05; AB00052051_06; AB00052051_07; A899873; L001054; Q-201471; SR-01000075332-1; SR-01000075332-3; SR-01000075332-4; SR-01000075332-6; BRD-K96354014-001-01-3; BRD-K96354014-001-10-4; Z90350374; F2173-0802; Nifedipine; British Pharmacopoeia (BP) Reference Standard; Nifedipine; European Pharmacopoeia (EP) Reference Standard; Nifedipine; United States Pharmacopeia (USP) Reference Standard; 4-(2-nitrophenyl)-2;6 dimethyl-3;5-dicarbmethoxy-1;4-dihydropyridine; 4-(2-nitrophenyl)-2;6-dimethyl-3;5-dicarbmethoxy-1;4-dihydropyridine; Nifedipine; Pharmaceutical Secondary Standard; Certified Reference Material; 1;4-Dihydro-2;6-dimethyl-4-(2-nitrophenyl)-3;5-pyridinedicarboxylicaciddimethylester; 2;6-dimethyl-4-(2nitrophenyl)-1;4-dihydropyridine-3;5-dicarboxylic acid 3;5-dimethyl ester; 4-(2-Nitrophenyl)-2;6-dimethyl-1;4-dihydropyridin-3;5-dicarbonsauredimethylester; Dimethyl (4-(2-nitrophenyl)-2;6-dimethyl-1;4-dihydropyridine-3;5-dicarboxylate); Dimethyl 2;6-dimethyl-4-(2-nitrophenyl)-1;4-dihydro-3;5-pyridinedicarboxylate #; dimethyl 4-(o-nitrophenyl)-2;6-dimethyl-1;4-dihydro-3;5-pyridinedicarboxylate; dimethyl2;6-dimethyl-4-(2-nitrophenyl)-1;4-dihydropyridine-3;5-dicarboxylate; 101539-70-2; 2;6-DIMETHYL-4-(2-NITROPHENYL)-1;4-DIHYDROPYRIDINE-3;5-DICARBOXYLIC ACID DIMETHYL ESTER; 3;5-Pyridinedicarboxylic acid; 1;4-dihydro-2;6-dimethyl-4-(2-nitrophenyl)-; dimethyl ester (9CI); 3;5-PYRIDINEDICARBOXYLIC ACID; 1;4-DIHYDRO-2;6-DIMETHYL-4-(O-NITROPHENYL)-; DIMETHYL ESTER; 3;5-Pyridinedicarboxylic acid; 1;4-dihydro-2;6-dimethyl-4-(o-nitrophenyl)-; dimethyl ester (8CI); 915092-63-6]

InChI Key

HYIMSNHJOBLJNT-UHFFFAOYSA-N

InChI

InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,...

IUPAC Name

dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

CAS Number

21829-25-4

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

25 26 0 0 0 0 0 0 0 0999 V2000
-3.4040 -2.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0153 -2.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 -0...

Download SDF File (2249 bytes)

Experimental Data

Activity Data

Target Ion Channel

Glycine receptor alpha-1/betab

Uniprot Accession Number

O93430/Q9DES8

Function

Inhibitor

Species

Danio rerio (Zebrafish) (Brachydanio rerio)

IC₅₀

IC₅₀: 162000 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.5

Holding Potential

−70 mV mV

Temperature

18 °C

Test Method

Patch-clamping

Test Species

Not specified

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1038/s41598-020-70983-2

URL

N/A (Not available)

PMID

32814817

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

2.1756

Complexity

88.4051

TPSA (Å²)

107.77

H-Bond Donors

H-Bond Acceptors

Ring Count

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