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

• ChemBase ID: 191791
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C1(=O)c2c(cc(c(c2)OC)OC)CCN1C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2=O)C
• InChI: InChI=1S/C12H15NO3/c1-13-5-4-8-6-10(15-2)11(16-3)7-9(8)12(13)14/h6-7H,4-5H2,1-3H3
• InChIKey: BDIZBBGNYDRCCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247701
• PubChem CID: 303906

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9957839
• LogD (pH = 7.4): 0.9957842
• Log P: 0.9957842
• Molar Refractivity: 61.1658 cm^3
• Polarizability: 23.006414 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds