3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(prop-2-en-1-yl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase ID: 735371
• Molecular Formular: C24H24N2O3
• Molecular Mass: 388.45896
• Monoisotopic Mass: 388.17869264
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNCc1cc2c(OCO2)cc1)CC=C
• Canonical SMILES: C=CCn1c(=O)c(CNCc2ccc3c(c2)OCO3)cc2c1cc1CCCc1c2
• InChI: InChI=1S/C24H24N2O3/c1-2-8-26-21-12-18-5-3-4-17(18)10-19(21)11-20(24(26)27)14-25-13-16-6-7-22-23(9-16)29-15-28-22/h2,6-7,9-12,25H,1,3-5,8,13-15H2
• InChIKey: JQDQOXVSJUDVRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(prop-2-en-1-yl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC Traditional name: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(prop-2-en-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-2-one
• Synonyms: 1-allyl-3-{[(1,3-benzodioxol-5-ylmethyl)amino]methyl}-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4390043
• LogD (pH = 7.4): 3.1715267
• Log P: 3.9883282
• Molar Refractivity: 113.3824 cm^3
• Polarizability: 43.338116 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -4.32
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6