N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(7H-purin-6-yl)piperidine-4-carboxamide

• ChemBase ID: 217826
• Molecular Formular: C22H25N7O2
• Molecular Mass: 419.4796
• Monoisotopic Mass: 419.20697308
• SMILES: c12c(N3CCC(C(=O)NCCc4c5c([nH]c4)ccc(c5)OC)CC3)ncnc1nc[nH]2
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C1CCN(CC1)c1ncnc3c1[nH]cn3)c[nH]2
• InChI: InChI=1S/C22H25N7O2/c1-31-16-2-3-18-17(10-16)15(11-24-18)4-7-23-22(30)14-5-8-29(9-6-14)21-19-20(26-12-25-19)27-13-28-21/h2-3,10-14,24H,4-9H2,1H3,(H,23,30)(H,25,26,27,28)
• InChIKey: ZWCVPTUPCOJJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(7H-purin-6-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(7H-purin-6-yl)piperidine-4-carboxamide

Database IDs

• PubChem SID: 164273736
• PubChem CID: 16407819

CALCULATED PROPERTIES

• Acid pKa: 10.160844
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.6685224
• LogD (pH = 7.4): 1.8048265
• Log P: 1.8075687
• Molar Refractivity: 119.9658 cm^3
• Polarizability: 45.86433 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