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

• ChemBase ID: 189722
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C1(=O)c2c(cc(c(c2)OC)OC)CC(N1)(C)C
• Canonical SMILES: COc1cc2CC(C)(C)NC(=O)c2cc1OC
• InChI: InChI=1S/C13H17NO3/c1-13(2)7-8-5-10(16-3)11(17-4)6-9(8)12(15)14-13/h5-6H,7H2,1-4H3,(H,14,15)
• InChIKey: AKSHBROEBVKXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-one

Database IDs

• PubChem SID: 164245632
• PubChem CID: 818946

CALCULATED PROPERTIES

• Acid pKa: 14.687832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4692594
• LogD (pH = 7.4): 1.4692599
• Log P: 1.4692599
• Molar Refractivity: 65.3261 cm^3
• Polarizability: 24.842163 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds