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

• ChemBase ID: 225499
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COCCn1cc(C(=O)Nc2ccc(nc2)OC)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H19N3O4/c1-25-10-9-22-12-16(14-5-3-4-6-15(14)19(22)24)18(23)21-13-7-8-17(26-2)20-11-13/h3-8,11-12H,9-10H2,1-2H3,(H,21,23)
• InChIKey: GJHUCZAJWHTHCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281409
• PubChem CID: 56763691

CALCULATED PROPERTIES

• Acid pKa: 12.775136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6452866
• LogD (pH = 7.4): 1.6454296
• Log P: 1.6454332
• Molar Refractivity: 98.2723 cm^3
• Polarizability: 36.436005 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds