N-[2-(1H-imidazol-4-yl)ethyl]-2-(4-methoxyphenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225504
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c1(cn(c(=O)c2c1cccc2)c1ccc(cc1)OC)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1ccc(cc1)n1cc(C(=O)NCCc2c[nH]cn2)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H20N4O3/c1-29-17-8-6-16(7-9-17)26-13-20(18-4-2-3-5-19(18)22(26)28)21(27)24-11-10-15-12-23-14-25-15/h2-9,12-14H,10-11H2,1H3,(H,23,25)(H,24,27)
• InChIKey: YADFBSGRKZGZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2-(4-methoxyphenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281414
• PubChem CID: 56763695

CALCULATED PROPERTIES

• Polarizability: 41.37136 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.091824
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0913919
• LogD (pH = 7.4): 1.8284748
• Log P: 1.8805014
• Molar Refractivity: 109.036 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds