3-(4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 226301
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCCn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C24H24N4O3/c1-31-16-8-9-21-18(13-16)19-14-27(12-10-22(19)26-21)23(29)7-4-11-28-15-25-20-6-3-2-5-17(20)24(28)30/h2-3,5-6,8-9,13,15,26H,4,7,10-12,14H2,1H3
• InChIKey: JXOSSZUCOUFPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutyl)quinazolin-4-one

Database IDs

• PubChem SID: 164282211
• PubChem CID: 71692253

CALCULATED PROPERTIES

• Acid pKa: 15.842883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9871776
• LogD (pH = 7.4): 1.9892106
• Log P: 1.9892366
• Molar Refractivity: 120.4105 cm^3
• Polarizability: 45.656258 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds