N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4-methylpiperidine-4-carboxamide

• ChemBase ID: 426007
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1(CCNCC1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1(C)CCNCC1)C1CCCC1
• InChI: InChI=1S/C21H30N4O3/c1-21(7-9-22-10-8-21)20(27)23-12-14-11-16-17(24-18(14)28-2)13-25(19(16)26)15-5-3-4-6-15/h11,15,22H,3-10,12-13H2,1-2H3,(H,23,27)
• InChIKey: JJACASRMCGTRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4-methylpiperidine-4-carboxamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4-methylpiperidine-4-carboxamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-4-methylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.96312
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9429592
• LogD (pH = 7.4): -1.3383651
• Log P: 1.2819604
• Molar Refractivity: 106.845 cm^3
• Polarizability: 41.127716 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.98
• LOG S: -2.85
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5