N-(1-benzylpiperidin-4-yl)-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 210785
• Molecular Formular: C31H30N4O2
• Molecular Mass: 490.5955
• Monoisotopic Mass: 490.23687622
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H30N4O2/c1-37-24-13-11-22(12-14-24)29-30-26(25-9-5-6-10-27(25)33-30)19-28(34-29)31(36)32-23-15-17-35(18-16-23)20-21-7-3-2-4-8-21/h2-14,19,23,33H,15-18,20H2,1H3,(H,32,36)
• InChIKey: YQSUORQBPACQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164266695
• PubChem CID: 5580199

CALCULATED PROPERTIES

• Acid pKa: 12.410656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0211682
• LogD (pH = 7.4): 3.7568066
• Log P: 4.9600635
• Molar Refractivity: 146.2095 cm^3
• Polarizability: 60.0606 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds