3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-6-(quinolin-5-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 402973
• Molecular Formular: C30H28N4O2
• Molecular Mass: 476.56892
• Monoisotopic Mass: 476.22122616
• SMILES: c1(c(=O)n(c2c(c1)CN(Cc1c3c(nccc3)ccc1)CC2)C)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cc2CN(CCc2n(c1=O)C)Cc1cccc2c1cccn2
• InChI: InChI=1S/C30H28N4O2/c1-19-9-10-24-23(11-12-28(36-3)29(24)32-19)25-16-21-18-34(15-13-27(21)33(2)30(25)35)17-20-6-4-8-26-22(20)7-5-14-31-26/h4-12,14,16H,13,15,17-18H2,1-3H3
• InChIKey: KJJKRFSFGYVRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-6-(quinolin-5-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-6-(quinolin-5-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(8-methoxy-2-methyl-5-quinolinyl)-1-methyl-6-(5-quinolinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.68693215
• LogD (pH = 7.4): 2.4622962
• Log P: 3.3271432
• Molar Refractivity: 142.6544 cm^3
• Polarizability: 56.809944 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.49
• LOG S: -4.76
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3