N-(1-benzylpiperidin-4-yl)-1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 204193
• Molecular Formular: C31H30N4O2
• Molecular Mass: 490.5955
• Monoisotopic Mass: 490.23687622
• SMILES: c12c(nc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc1c1c([nH]2)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H30N4O2/c1-37-28-14-8-6-12-24(28)29-30-25(23-11-5-7-13-26(23)33-30)19-27(34-29)31(36)32-22-15-17-35(18-16-22)20-21-9-3-2-4-10-21/h2-14,19,22,33H,15-18,20H2,1H3,(H,32,36)
• InChIKey: XVFRTPPRENJJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164260103
• PubChem CID: 5574720

CALCULATED PROPERTIES

• Acid pKa: 12.197758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0222013
• LogD (pH = 7.4): 3.7581267
• Log P: 4.9600635
• Molar Refractivity: 146.2095 cm^3
• Polarizability: 60.06806 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