1-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-3-phenylpropan-2-one

• ChemBase ID: 213348
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: C\1(=C\C(=O)Cc2ccccc2)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2/C(=C/C(=O)Cc3ccccc3)/NCCc2cc1OC
• InChI: InChI=1S/C20H21NO3/c1-23-19-11-15-8-9-21-18(17(15)13-20(19)24-2)12-16(22)10-14-6-4-3-5-7-14/h3-7,11-13,21H,8-10H2,1-2H3/b18-12-
• InChIKey: RNSGKRHTNUWFOL-PDGQHHTCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269258
• PubChem CID: 6532971

CALCULATED PROPERTIES

• Acid pKa: 15.708588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0562613
• LogD (pH = 7.4): 3.0663204
• Log P: 3.06645
• Molar Refractivity: 95.8933 cm^3
• Polarizability: 36.23673 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds