N-(2-methoxyethyl)-1-oxo-2-(pyridin-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 227288
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(cn(c(=O)c2c1cccc2)Cc1ncccc1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1cn(Cc2ccccn2)c(=O)c2c1cccc2
• InChI: InChI=1S/C19H19N3O3/c1-25-11-10-21-18(23)17-13-22(12-14-6-4-5-9-20-14)19(24)16-8-3-2-7-15(16)17/h2-9,13H,10-12H2,1H3,(H,21,23)
• InChIKey: XCQGIJNROZBAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-oxo-2-(pyridin-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-1-oxo-2-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164283198
• PubChem CID: 71754418

CALCULATED PROPERTIES

• Acid pKa: 14.861081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9797508
• LogD (pH = 7.4): 0.99680144
• Log P: 0.9970235
• Molar Refractivity: 94.0276 cm^3
• Polarizability: 35.74521 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds