N-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase ID: 220859
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)N1Cc3c(CC1)cccc3)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)NCCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H26N4O2/c29-23(27-13-10-17-5-1-2-6-18(17)15-27)9-12-25-24(30)28-14-11-20-19-7-3-4-8-21(19)26-22(20)16-28/h1-8,26H,9-16H2,(H,25,30)
• InChIKey: OIYRIFUUIKYZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

Database IDs

• PubChem SID: 164276769
• PubChem CID: 42506934

CALCULATED PROPERTIES

• Acid pKa: 15.069908
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.210086
• LogD (pH = 7.4): 2.2100863
• Log P: 2.2100863
• Molar Refractivity: 117.0407 cm^3
• Polarizability: 45.633667 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