N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide

• ChemBase ID: 218414
• Molecular Formular: C22H25N7O2
• Molecular Mass: 419.4796
• Monoisotopic Mass: 419.20697308
• SMILES: c12c(N3CC(C(=O)NCCc4c5c([nH]c4)ccc(c5)OC)CCC3)ncnc1[nH]cn2
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C1CCCN(C1)c1ncnc3c1nc[nH]3)c[nH]2
• InChI: InChI=1S/C22H25N7O2/c1-31-16-4-5-18-17(9-16)14(10-24-18)6-7-23-22(30)15-3-2-8-29(11-15)21-19-20(26-12-25-19)27-13-28-21/h4-5,9-10,12-13,15,24H,2-3,6-8,11H2,1H3,(H,23,30)(H,25,26,27,28)
• InChIKey: QBNWVXYLXLVUKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide

Database IDs

• PubChem SID: 164274324
• PubChem CID: 16408381

CALCULATED PROPERTIES

• Acid pKa: 9.840128
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8948891
• LogD (pH = 7.4): 2.001134
• Log P: 2.0059338
• Molar Refractivity: 118.1916 cm^3
• Polarizability: 45.860542 Å^3
• Polar Surface Area: 111.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds