N-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase ID: 221116
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)N1C3CC(C1)(CC(C3)(C)C)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)NCCC(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C25H34N4O2/c1-24(2)12-17-13-25(3,15-24)16-29(17)22(30)8-10-26-23(31)28-11-9-19-18-6-4-5-7-20(18)27-21(19)14-28/h4-7,17,27H,8-16H2,1-3H3,(H,26,31)
• InChIKey: BNOZGOLFRCMOEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC Traditional name: N-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

Database IDs

• PubChem SID: 164277026
• PubChem CID: 42648731

CALCULATED PROPERTIES

• Acid pKa: 15.139311
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.656932
• LogD (pH = 7.4): 2.6569335
• Log P: 2.6569335
• Molar Refractivity: 121.6935 cm^3
• Polarizability: 48.202305 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds