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

• ChemBase ID: 225778
• Molecular Formular: C26H30N2O4
• Molecular Mass: 434.5274
• Monoisotopic Mass: 434.22055745
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1cn(C(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C26H30N2O4/c1-18(2)28-16-23(21-6-4-5-7-22(21)25(28)30)24(29)27-17-26(12-14-32-15-13-26)19-8-10-20(31-3)11-9-19/h4-11,16,18H,12-15,17H2,1-3H3,(H,27,29)
• InChIKey: MKXPYENHSLNINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281688
• PubChem CID: 71753550

CALCULATED PROPERTIES

• Acid pKa: 15.229492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.004931
• LogD (pH = 7.4): 3.0050285
• Log P: 3.00503
• Molar Refractivity: 124.4678 cm^3
• Polarizability: 47.63485 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