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

• ChemBase ID: 363123
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1CNC(=O)CC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CCC(=O)NC1)C1CCCC1
• InChI: InChI=1S/C20H26N4O4/c1-28-19-13(10-22-18(26)12-6-7-17(25)21-9-12)8-15-16(23-19)11-24(20(15)27)14-4-2-3-5-14/h8,12,14H,2-7,9-11H2,1H3,(H,21,25)(H,22,26)
• InChIKey: UQWIVXKBGNGYGQ-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)-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6-oxopiperidine-3-carboxamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-6-oxopiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.402369
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.089323215
• LogD (pH = 7.4): 0.08932481
• Log P: 0.089325234
• Molar Refractivity: 102.2135 cm^3
• Polarizability: 39.02464 Å^3
• Polar Surface Area: 100.63 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: -1.2
• LOG S: -2.3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 5