N-(1-benzylpiperidin-4-yl)-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 209911
• Molecular Formular: C32H32N4O3
• Molecular Mass: 520.62148
• Monoisotopic Mass: 520.2474409
• SMILES: c12c(nc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc1c1c([nH]2)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCN(CC1)Cc1ccccc1)OC
• InChI: InChI=1S/C32H32N4O3/c1-38-23-12-13-29(39-2)26(18-23)31-30-25(24-10-6-7-11-27(24)34-30)19-28(35-31)32(37)33-22-14-16-36(17-15-22)20-21-8-4-3-5-9-21/h3-13,18-19,22,34H,14-17,20H2,1-2H3,(H,33,37)
• InChIKey: QLLLGFMAOYLOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164265821
• PubChem CID: 5578990

CALCULATED PROPERTIES

• Acid pKa: 12.162246
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8646646
• LogD (pH = 7.4): 3.6006277
• Log P: 4.8023925
• Molar Refractivity: 152.6727 cm^3
• Polarizability: 62.53632 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds