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

• ChemBase ID: 221911
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)N1C3CC(C1)(CC(C3)(C)C)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)NCC(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C24H32N4O2/c1-23(2)10-16-11-24(3,14-23)15-28(16)21(29)12-25-22(30)27-9-8-18-17-6-4-5-7-19(17)26-20(18)13-27/h4-7,16,26H,8-15H2,1-3H3,(H,25,30)
• InChIKey: RQPIEVXTKICHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277821
• PubChem CID: 42648924

CALCULATED PROPERTIES

• Acid pKa: 14.964081
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4199207
• LogD (pH = 7.4): 2.4199207
• Log P: 2.4199207
• Molar Refractivity: 116.9941 cm^3
• Polarizability: 46.358814 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds