N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-4-methoxybenzamide

• ChemBase ID: 716864
• Molecular Formular: C34H35N3O5
• Molecular Mass: 565.6588
• Monoisotopic Mass: 565.25767124
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)OC)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1)C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCC(CC1)O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H35N3O5/c1-40-29-8-6-23(7-9-29)34(39)37(19-22-5-10-31-32(15-22)42-21-41-31)20-27-17-26-16-24-3-2-4-25(24)18-30(26)35-33(27)36-13-11-28(38)12-14-36/h5-10,15-18,28,38H,2-4,11-14,19-21H2,1H3
• InChIKey: DZWKYYQGWOJXQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-4-methoxybenzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-4-methoxybenzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.82032
• LogD (pH = 7.4): 5.3573647
• Log P: 5.371648
• Molar Refractivity: 161.654 cm^3
• Polarizability: 62.48702 Å^3
• Polar Surface Area: 84.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.84
• LOG S: -6.6
• Polar Surface Area: 84.36 Å^2
• Rotatable Bonds: 6