3-(6-oxo-6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}hexyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 225672
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCCCCn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CCCCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C25H26N4O2/c30-24(28-15-13-23-20(16-28)18-8-3-6-11-22(18)27-23)12-2-1-7-14-29-17-26-21-10-5-4-9-19(21)25(29)31/h3-6,8-11,17,27H,1-2,7,12-16H2
• InChIKey: LNPNJUDSTYEDKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-oxo-6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}hexyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(6-oxo-6-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}hexyl)quinazolin-4-one

Database IDs

• PubChem SID: 164281582
• PubChem CID: 71753451

CALCULATED PROPERTIES

• Acid pKa: 15.514254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.033992
• LogD (pH = 7.4): 3.0360193
• Log P: 3.0360453
• Molar Refractivity: 123.1493 cm^3
• Polarizability: 46.83248 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds