2-(2-methoxyethyl)-1-oxo-N-[2-(pyridin-4-yl)ethyl]-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 226980
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)NCCc1ccncc1
• Canonical SMILES: COCCn1cc(C(=O)NCCc2ccncc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H21N3O3/c1-26-13-12-23-14-18(16-4-2-3-5-17(16)20(23)25)19(24)22-11-8-15-6-9-21-10-7-15/h2-7,9-10,14H,8,11-13H2,1H3,(H,22,24)
• InChIKey: OUNTZCFOZXEOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-1-oxo-N-[2-(pyridin-4-yl)ethyl]-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: 2-(2-methoxyethyl)-1-oxo-N-[2-(pyridin-4-yl)ethyl]isoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164282890
• PubChem CID: 71754122

CALCULATED PROPERTIES

• Acid pKa: 15.00574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0878917
• LogD (pH = 7.4): 1.2024763
• Log P: 1.2042128
• Molar Refractivity: 99.3048 cm^3
• Polarizability: 37.58522 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds