3-{2-[benzyl(2H3)methylamino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

• ChemBase ID: 175087
• Molecular Formular: C26H30ClN3O6
• Molecular Mass: 515.9859
• Monoisotopic Mass: 515.18231338
• SMILES: C1(=C(C(C(=C(N1)C)C(=O)OCCN(Cc1ccccc1)C)c1cccc(c1)[N+](=O)[O-])C(=O)OC)C.Cl
• Canonical SMILES: COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OCCN(Cc1ccccc1)C)C.Cl
• InChI: InChI=1S/C26H29N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15,24,27H,13-14,16H2,1-4H3;1H
• InChIKey: AIKVCUNQWYTVTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[benzyl(^2H₃)methylamino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride
• IUPAC Traditional name: 3-{2-[benzyl(^2H₃)methylamino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride
• Synonyms: 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid Methyl 2-[Methyl-d3(phenylmethyl)amino]ethyl Ester Hydrochloride; RS-69216-d3; YC-93-d3; Antagonyl-d3; Barizin-d3; Bionicard-d3; Cardene-d3; Dacarel-d3; Vasonase-d3; Nicardipine-d3 Hydrochloride

Database IDs

• PubChem SID: 164230997
• PubChem CID: 71750994

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.67441
• LogD (pH = 7.4): 2.7083907
• Log P: 3.5586119
• Molar Refractivity: 134.7964 cm^3
• Polarizability: 50.553043 Å^3
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Yellow Solid
• Melting Point: 169-180°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - N394502

Dihydropyridine calcium channel blocker. Antianginal; antihypertensive.

REFERENCES

• Satoh, K., et al.: Clin. Exp. Pharmacol. Physiol., 7, 249 (1980)
• Sorkin, E.M., et al.: Drugs, 33, 296 (1980)