N-[2-(4-methoxyphenyl)-2-oxoethyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 227957
• Molecular Formular: C19H16N2O4
• Molecular Mass: 336.34134
• Monoisotopic Mass: 336.111007
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CNC(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C19H16N2O4/c1-25-13-8-6-12(7-9-13)17(22)11-21-19(24)16-10-20-18(23)15-5-3-2-4-14(15)16/h2-10H,11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: NGJTVZCWXRXUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)-2-oxoethyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)-2-oxoethyl]-1-oxo-2H-isoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164283867
• PubChem CID: 71755077

CALCULATED PROPERTIES

• Acid pKa: 11.569882
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3065977
• LogD (pH = 7.4): 1.3065754
• Log P: 1.3066015
• Molar Refractivity: 92.5188 cm^3
• Polarizability: 34.84844 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds