N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

• ChemBase ID: 855354
• Molecular Formular: C29H36N4O4
• Molecular Mass: 504.62054
• Monoisotopic Mass: 504.27365565
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1ccc(cc1)C)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc(cc1)C)CCCN1CCCC1=O)c(n2)N(C)C)OC
• InChI: InChI=1S/C29H36N4O4/c1-20-9-11-21(12-10-20)29(35)33(17-7-16-32-15-6-8-26(32)34)19-22-18-23-24(36-4)13-14-25(37-5)27(23)30-28(22)31(2)3/h9-14,18H,6-8,15-17,19H2,1-5H3
• InChIKey: BJBVBLTYYPQXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• Synonyms: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-4-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5587544
• LogD (pH = 7.4): 3.5860877
• Log P: 3.5864477
• Molar Refractivity: 146.2244 cm^3
• Polarizability: 56.19836 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.07
• LOG S: -4.54
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 7