N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-methylpiperidine-3-carboxamide

• ChemBase ID: 725862
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1CN(CCC1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CCCN(C1)C)C1CCCC1
• InChI: InChI=1S/C21H30N4O3/c1-24-9-5-6-14(12-24)19(26)22-11-15-10-17-18(23-20(15)28-2)13-25(21(17)27)16-7-3-4-8-16/h10,14,16H,3-9,11-13H2,1-2H3,(H,22,26)
• InChIKey: JBHDTRVPMZOXQS-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)-1-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-methylpiperidine-3-carboxamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-methylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.965421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9885741
• LogD (pH = 7.4): -0.4511369
• Log P: 1.2649015
• Molar Refractivity: 107.4847 cm^3
• Polarizability: 41.127716 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.88
• LOG S: -2.77
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5