6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-one

• ChemBase ID: 183517
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: c12C(NC(=O)Cc1cc(c(c2)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CC(=O)NC2c1ccccc1
• InChI: InChI=1S/C17H17NO3/c1-20-14-8-12-9-16(19)18-17(11-6-4-3-5-7-11)13(12)10-15(14)21-2/h3-8,10,17H,9H2,1-2H3,(H,18,19)
• InChIKey: POPNJTYFCHGRDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-one
• IUPAC Traditional name: 6,7-dimethoxy-1-phenyl-2,4-dihydro-1H-isoquinolin-3-one

Database IDs

• PubChem SID: 164239427
• PubChem CID: 2828585

CALCULATED PROPERTIES

• Acid pKa: 11.6785965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2478523
• LogD (pH = 7.4): 2.2478323
• Log P: 2.2478526
• Molar Refractivity: 79.8483 cm^3
• Polarizability: 30.949076 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds