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

• ChemBase ID: 225775
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c1(cn(c(=O)c2c1cccc2)CCc1ccc(cc1)OC)C(=O)Nc1ncc[nH]1
• Canonical SMILES: COc1ccc(cc1)CCn1cc(C(=O)Nc2ncc[nH]2)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H20N4O3/c1-29-16-8-6-15(7-9-16)10-13-26-14-19(20(27)25-22-23-11-12-24-22)17-4-2-3-5-18(17)21(26)28/h2-9,11-12,14H,10,13H2,1H3,(H2,23,24,25,27)
• InChIKey: IADTVHINYWWQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281685
• PubChem CID: 71753547

CALCULATED PROPERTIES

• Acid pKa: 9.902703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8886905
• LogD (pH = 7.4): 2.8931496
• Log P: 2.894538
• Molar Refractivity: 110.8679 cm^3
• Polarizability: 41.18906 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds