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

• ChemBase ID: 215127
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)C)C(=O)/C=C/c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)/C=C/C(=O)N1CCc2c(C1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H25NO4/c1-15-19-14-21(27-4)20(26-3)13-17(19)10-11-23(15)22(24)9-8-16-6-5-7-18(12-16)25-2/h5-9,12-15H,10-11H2,1-4H3/b9-8+
• InChIKey: DZWPZYYZQBLBCG-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271037
• PubChem CID: 16405762

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4843714
• LogD (pH = 7.4): 3.4844182
• Log P: 3.4844186
• Molar Refractivity: 106.4061 cm^3
• Polarizability: 40.669815 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds