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

• ChemBase ID: 226005
• Molecular Formular: C26H30N2O4
• Molecular Mass: 434.5274
• Monoisotopic Mass: 434.22055745
• SMILES: c1(cn(c(=O)c2c1cccc2)CCc1ccc(cc1)OC)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1cc(C(=O)NC2CCOC(C2)(C)C)c2c(c1=O)cccc2
• InChI: InChI=1S/C26H30N2O4/c1-26(2)16-19(13-15-32-26)27-24(29)23-17-28(25(30)22-7-5-4-6-21(22)23)14-12-18-8-10-20(31-3)11-9-18/h4-11,17,19H,12-16H2,1-3H3,(H,27,29)
• InChIKey: HGHOPAFEWIOOHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281915
• PubChem CID: 71691995

CALCULATED PROPERTIES

• Acid pKa: 15.135329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.969369
• LogD (pH = 7.4): 2.9695253
• Log P: 2.9695272
• Molar Refractivity: 124.4139 cm^3
• Polarizability: 47.635845 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds