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

• ChemBase ID: 225723
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCCn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C23H22N4O2/c28-22(10-5-12-27-15-24-19-8-3-2-7-17(19)23(27)29)26-13-11-21-18(14-26)16-6-1-4-9-20(16)25-21/h1-4,6-9,15,25H,5,10-14H2
• InChIKey: WAEPSLVXKSJGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281633
• PubChem CID: 29516940

CALCULATED PROPERTIES

• Acid pKa: 15.514254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1448488
• LogD (pH = 7.4): 2.1468818
• Log P: 2.1469078
• Molar Refractivity: 113.9473 cm^3
• Polarizability: 43.144703 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds