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

• ChemBase ID: 837020
• Molecular Formular: C28H31N3O4
• Molecular Mass: 473.56344
• Monoisotopic Mass: 473.23145649
• SMILES: c1(c(CN(C(=O)CC)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: CCC(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H31N3O4/c1-2-27(32)31(16-19-6-7-25-26(12-19)35-18-34-25)17-23-14-22-13-20-4-3-5-21(20)15-24(22)29-28(23)30-8-10-33-11-9-30/h6-7,12-15H,2-5,8-11,16-18H2,1H3
• InChIKey: IZOMMNQKTNHZEM-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}propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}propanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.317912
• LogD (pH = 7.4): 4.8261933
• Log P: 4.8391204
• Molar Refractivity: 134.4974 cm^3
• Polarizability: 52.507656 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.29
• LOG S: -3.77
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 5