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

• ChemBase ID: 220963
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)N1Cc3c(CC1)cccc3)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)NCCCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H28N4O2/c30-24(28-14-11-18-6-1-2-7-19(18)16-28)10-5-13-26-25(31)29-15-12-21-20-8-3-4-9-22(20)27-23(21)17-29/h1-4,6-9,27H,5,10-17H2,(H,26,31)
• InChIKey: XOZITJDEKUZSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276873
• PubChem CID: 42507069

CALCULATED PROPERTIES

• Acid pKa: 15.075709
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.498747
• LogD (pH = 7.4): 2.4987473
• Log P: 2.4987473
• Molar Refractivity: 121.7957 cm^3
• Polarizability: 47.478004 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds