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

• ChemBase ID: 225464
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)c1cn(C(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C19H19N3O3/c1-12(2)22-11-16(14-6-4-5-7-15(14)19(22)24)18(23)21-13-8-9-17(25-3)20-10-13/h4-12H,1-3H3,(H,21,23)
• InChIKey: UFGCKIPFVBEEOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281374
• PubChem CID: 56763661

CALCULATED PROPERTIES

• Acid pKa: 12.774984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.465645
• LogD (pH = 7.4): 2.4657881
• Log P: 2.4657917
• Molar Refractivity: 96.3962 cm^3
• Polarizability: 35.724518 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds