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

• ChemBase ID: 225661
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C23H22N4O3/c1-30-15-6-7-20-17(12-15)18-13-26(10-8-21(18)25-20)22(28)9-11-27-14-24-19-5-3-2-4-16(19)23(27)29/h2-7,12,14,25H,8-11,13H2,1H3
• InChIKey: UPKVFHRWYNHTAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281571
• PubChem CID: 71753440

CALCULATED PROPERTIES

• Acid pKa: 15.842883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6981708
• LogD (pH = 7.4): 1.7005451
• Log P: 1.7005755
• Molar Refractivity: 115.6555 cm^3
• Polarizability: 43.814377 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds