(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)prop-2-en-1-one

• ChemBase ID: 209927
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: N1(C(=O)/C=C/c2cc3c(OCO3)cc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21NO5/c1-24-18-10-15-7-8-22(12-16(15)11-19(18)25-2)21(23)6-4-14-3-5-17-20(9-14)27-13-26-17/h3-6,9-11H,7-8,12-13H2,1-2H3/b6-4+
• InChIKey: SZDNAJLLGAKPRC-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164265837
• PubChem CID: 1788741

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8487177
• LogD (pH = 7.4): 2.848748
• Log P: 2.8487484
• Molar Refractivity: 101.291 cm^3
• Polarizability: 38.784424 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds