2-(2-methoxyethyl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225812
• Molecular Formular: C26H30N2O5
• Molecular Mass: 450.5268
• Monoisotopic Mass: 450.21547207
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCOCC2)c2ccc(cc2)OC)c2c(c1=O)cccc2
• InChI: InChI=1S/C26H30N2O5/c1-31-16-13-28-17-23(21-5-3-4-6-22(21)25(28)30)24(29)27-18-26(11-14-33-15-12-26)19-7-9-20(32-2)10-8-19/h3-10,17H,11-16,18H2,1-2H3,(H,27,29)
• InChIKey: WYUQSAJVKRALLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: 2-(2-methoxyethyl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281722
• PubChem CID: 71753582

CALCULATED PROPERTIES

• Acid pKa: 15.162743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1845722
• LogD (pH = 7.4): 2.18467
• Log P: 2.1846714
• Molar Refractivity: 126.3439 cm^3
• Polarizability: 48.334957 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds