N-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase ID: 220873
• Molecular Formular: C27H31N5O4
• Molecular Mass: 489.56614
• Monoisotopic Mass: 489.2376045
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)N1CCN(Cc3cc4c(OCO4)cc3)CC1)C2
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc2c(c1)OCO2)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C27H31N5O4/c33-26(31-13-11-30(12-14-31)16-19-5-6-24-25(15-19)36-18-35-24)7-9-28-27(34)32-10-8-21-20-3-1-2-4-22(20)29-23(21)17-32/h1-6,15,29H,7-14,16-18H2,(H,28,34)
• InChIKey: CHETZIOVIQDXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC Traditional name: N-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

Database IDs

• PubChem SID: 164276783
• PubChem CID: 29147027

CALCULATED PROPERTIES

• Acid pKa: 15.025225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.79610157
• LogD (pH = 7.4): 1.6089222
• Log P: 1.6405509
• Molar Refractivity: 135.5481 cm^3
• Polarizability: 53.2996 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds