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

• ChemBase ID: 225678
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)Cn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C22H20N4O3/c1-29-14-6-7-19-16(10-14)17-11-25(9-8-20(17)24-19)21(27)12-26-13-23-18-5-3-2-4-15(18)22(26)28/h2-7,10,13,24H,8-9,11-12H2,1H3
• InChIKey: HDQGSFITBMZCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281588
• PubChem CID: 71753456

CALCULATED PROPERTIES

• Acid pKa: 15.680987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4624234
• LogD (pH = 7.4): 1.4635483
• Log P: 1.4635627
• Molar Refractivity: 110.9561 cm^3
• Polarizability: 41.972824 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds