1-(2H-1,3-benzodioxol-5-yl)-2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]ethan-1-one

• ChemBase ID: 212691
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: C\1(=C\C(=O)c2cc3c(OCO3)cc2)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2CCN/C(=C\C(=O)c3ccc4c(c3)OCO4)/c2cc1OC
• InChI: InChI=1S/C20H19NO5/c1-23-18-7-12-5-6-21-15(14(12)9-19(18)24-2)10-16(22)13-3-4-17-20(8-13)26-11-25-17/h3-4,7-10,21H,5-6,11H2,1-2H3/b15-10-
• InChIKey: DDONKSBDKDUGLR-GDNBJRDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]ethan-1-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]ethanone

Database IDs

• PubChem SID: 164268601
• PubChem CID: 6532956

CALCULATED PROPERTIES

• Acid pKa: 17.394165
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2633061
• LogD (pH = 7.4): 2.2797437
• Log P: 2.2799573
• Molar Refractivity: 97.2043 cm^3
• Polarizability: 36.852207 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds