3-{1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-yl} 5-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

• ChemBase ID: 172250
• Molecular Formular: C36H42ClN3O6
• Molecular Mass: 648.18818
• Monoisotopic Mass: 647.27621376
• SMILES: C1(=C([C@@H](C(=C(N1)C)C(=O)OC(CN(CCC(c1ccccc1)c1ccccc1)C)(C)C)c1cc(ccc1)[N+](=O)[O-])C(=O)OC)C.Cl
• Canonical SMILES: COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC(CN(CCC(c1ccccc1)c1ccccc1)C)(C)C)C.Cl
• InChI: InChI=1S/C36H41N3O6.ClH/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27;/h7-19,22,30,33,37H,20-21,23H2,1-6H3;1H/t33-;/m0./s1
• InChIKey: WMFYOYKPJLRMJI-WAQYZQTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-yl} 5-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride
• IUPAC Traditional name: 3-{1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-yl} 5-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride
• Synonyms: (4S)-1,4-Dihydro-2,6-dimethyl-4-(3-nittrophenyl)-3,5-pyridinedicarboxylic Acid 2-[(3,3-Diphenylpropyl)methylamino]-1,1-dimethylethyl Methyl Ester Hydrochloride; (S)-Lercanidipine Hydrochloride

Database IDs

• CAS Number: 184866-29-3
• PubChem SID: 164228160
• PubChem CID: 9874314

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.808035
• LogD (pH = 7.4): 4.450044
• Log P: 6.4098167
• Molar Refractivity: 177.853 cm^3
• Polarizability: 67.42021 Å^3
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethyl Sulfoxide; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 127-132°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - L179020

A dihydropyridine calcium channel blocker.

REFERENCES

• Bianchi, G., et al.: Pharmacol. Res., 21, 193 (1989)
• Rimoldi, E., et al.: Acta Therap., 200, 23 (1994)