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

• ChemBase ID: 850648
• Molecular Formular: C31H31N3O4S
• Molecular Mass: 541.66054
• Monoisotopic Mass: 541.20352749
• SMILES: c1(c(CN(C(=O)Cc2cscc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)Cc1ccc2c(c1)OCO2)Cc1cscc1
• InChI: InChI=1S/C31H31N3O4S/c35-30(13-22-6-11-39-19-22)34(17-21-4-5-28-29(12-21)38-20-37-28)18-26-15-25-14-23-2-1-3-24(23)16-27(25)32-31(26)33-7-9-36-10-8-33/h4-6,11-12,14-16,19H,1-3,7-10,13,17-18,20H2
• InChIKey: QMDSDAALQYQAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.2321587
• LogD (pH = 7.4): 5.7404394
• Log P: 5.7533665
• Molar Refractivity: 151.6982 cm^3
• Polarizability: 58.906986 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.98
• LOG S: -6.34
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 7