N-(6-methoxypyridin-3-yl)-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225363
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)c1cn(CC(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C20H21N3O3/c1-13(2)11-23-12-17(15-6-4-5-7-16(15)20(23)25)19(24)22-14-8-9-18(26-3)21-10-14/h4-10,12-13H,11H2,1-3H3,(H,22,24)
• InChIKey: QCTIJBVKVNJRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxypyridin-3-yl)-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-(6-methoxypyridin-3-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281273
• PubChem CID: 56763570

CALCULATED PROPERTIES

• Acid pKa: 12.775211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9365652
• LogD (pH = 7.4): 2.9367082
• Log P: 2.936712
• Molar Refractivity: 100.973 cm^3
• Polarizability: 37.5635 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds