(2E)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-phenylprop-2-en-1-one

• ChemBase ID: 210375
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: N1(C(=O)/C=C/c2ccccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C20H21NO3/c1-23-18-12-16-10-11-21(14-17(16)13-19(18)24-2)20(22)9-8-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3/b9-8+
• InChIKey: MUBJWURUFCOPLW-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylprop-2-en-1-one

Database IDs

• PubChem SID: 164266285
• PubChem CID: 1791726

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2254841
• LogD (pH = 7.4): 3.2255144
• Log P: 3.225515
• Molar Refractivity: 95.5241 cm^3
• Polarizability: 36.31506 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds