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

• ChemBase ID: 818737
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: c1(c(CN(C(=O)C(C)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)Cc1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C29H33N3O4/c1-19(2)29(33)32(16-20-6-7-26-27(12-20)36-18-35-26)17-24-14-23-13-21-4-3-5-22(21)15-25(23)30-28(24)31-8-10-34-11-9-31/h6-7,12-15,19H,3-5,8-11,16-18H2,1-2H3
• InChIKey: JFLCZPLOMPYDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-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)-2-methyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}propanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-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): 4.860899
• LogD (pH = 7.4): 5.3691797
• Log P: 5.382107
• Molar Refractivity: 139.0719 cm^3
• Polarizability: 54.35022 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.6
• LOG S: -5.32
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 5