1-methyl-3-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 397850
• Molecular Formular: C28H24N4O2
• Molecular Mass: 448.51576
• Monoisotopic Mass: 448.18992603
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2nc(ccc2)C)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C28H24N4O2/c1-17-8-7-12-23(29-17)26-25-19(18-9-3-5-11-22(18)30-25)14-15-32(26)28(34)21-16-31(2)24-13-6-4-10-20(24)27(21)33/h3-13,16,26,30H,14-15H2,1-2H3
• InChIKey: MVPYGMRHWXGXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 1-methyl-3-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]quinolin-4-one
• Synonyms: 1-methyl-3-{[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-4(1H)-quinolinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -7.31

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.1439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.700087
• LogD (pH = 7.4): 3.7278724
• Log P: 3.7282388
• Molar Refractivity: 132.0999 cm^3
• Polarizability: 51.0271 Å^3
• Polar Surface Area: 69.3 Å^2