1-[(1E)-2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]propan-2-one

• ChemBase ID: 205102
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: C\1(=C\C(=O)C)/N(C(=O)C)CCc2c1cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2CCN(/C(=C/C(=O)C)/c2cc1OC)C(=O)C
• InChI: InChI=1S/C16H19NO4/c1-10(18)7-14-13-9-16(21-4)15(20-3)8-12(13)5-6-17(14)11(2)19/h7-9H,5-6H2,1-4H3/b14-7+
• InChIKey: OBVRZWIGYOHKIO-VGOFMYFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1E)-2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]propan-2-one
• IUPAC Traditional name: 1-[(1E)-2-acetyl-6,7-dimethoxy-3,4-dihydroisoquinolin-1-ylidene]propan-2-one

Database IDs

• PubChem SID: 164261012
• PubChem CID: 1771911

CALCULATED PROPERTIES

• Acid pKa: 19.401546
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84205264
• LogD (pH = 7.4): 0.84205264
• Log P: 0.84205264
• Molar Refractivity: 80.7373 cm^3
• Polarizability: 30.485548 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds