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

• ChemBase ID: 204792
• Molecular Formular: C33H34N4O4
• Molecular Mass: 550.64746
• Monoisotopic Mass: 550.25800559
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C33H34N4O4/c1-39-28-17-22(18-29(40-2)32(28)41-3)30-31-25(24-11-7-8-12-26(24)35-31)19-27(36-30)33(38)34-23-13-15-37(16-14-23)20-21-9-5-4-6-10-21/h4-12,17-19,23,35H,13-16,20H2,1-3H3,(H,34,38)
• InChIKey: NETWVFJUARMYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260702
• PubChem CID: 5776408

CALCULATED PROPERTIES

• Acid pKa: 12.35
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7060657
• LogD (pH = 7.4): 3.44177
• Log P: 4.644721
• Molar Refractivity: 159.1359 cm^3
• Polarizability: 65.012794 Å^3
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds