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

• ChemBase ID: 212576
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: N1(C(=C)c2c(cc(c(c2)OC)OC)CC1)C(=O)/C=C/c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc2CCN(C(=C)c2cc1OC)C(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21NO5/c1-14-17-12-20(26-3)19(25-2)11-16(17)8-9-23(14)22(24)7-5-15-4-6-18-21(10-15)28-13-27-18/h4-7,10-12H,1,8-9,13H2,2-3H3/b7-5+
• InChIKey: KLVPWGIDKMSJQW-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(6,7-dimethoxy-1-methylidene-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-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164268486
• PubChem CID: 6235851

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0689542
• LogD (pH = 7.4): 3.0689542
• Log P: 3.0689542
• Molar Refractivity: 106.0537 cm^3
• Polarizability: 40.451176 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