7-ethyl-8-{4-[(2R)-2-hydroxy-2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethyl]piperazin-1-yl}-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 187551
• Molecular Formular: C25H33N7O4
• Molecular Mass: 495.57402
• Monoisotopic Mass: 495.25940257
• SMILES: c12c(n(c(n1)N1CCN(C[C@@H](c3c(n(c4c3cc(cc4)OC)C)C)O)CC1)CC)c(=O)[nH]c(=O)n2C
• Canonical SMILES: COc1ccc2c(c1)c([C@H](CN1CCN(CC1)c1nc3c(n1CC)c(=O)[nH]c(=O)n3C)O)c(n2C)C
• InChI: InChI=1S/C25H33N7O4/c1-6-32-21-22(29(4)25(35)27-23(21)34)26-24(32)31-11-9-30(10-12-31)14-19(33)20-15(2)28(3)18-8-7-16(36-5)13-17(18)20/h7-8,13,19,33H,6,9-12,14H2,1-5H3,(H,27,34,35)
• InChIKey: AZAJMHAWLXYBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-8-{4-[(2R)-2-hydroxy-2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethyl]piperazin-1-yl}-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 7-ethyl-8-{4-[(2R)-2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]piperazin-1-yl}-3-methyl-1H-purine-2,6-dione

Database IDs

• PubChem SID: 164243461
• PubChem CID: 16396852

CALCULATED PROPERTIES

• Acid pKa: 9.491323
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.35012153
• LogD (pH = 7.4): 1.3015871
• Log P: 1.5492733
• Molar Refractivity: 137.8063 cm^3
• Polarizability: 52.199295 Å^3
• Polar Surface Area: 108.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds