1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 214022
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)OC
• InChI: InChI=1S/C21H25NO5/c1-24-17-5-6-18(25-2)15(9-17)12-21(23)22-8-7-14-10-19(26-3)20(27-4)11-16(14)13-22/h5-6,9-11H,7-8,12-13H2,1-4H3
• InChIKey: TZOCJRSKUGRULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)ethanone

Database IDs

• PubChem SID: 164269932
• PubChem CID: 4869321

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.38508
• LogD (pH = 7.4): 2.38508
• Log P: 2.38508
• Molar Refractivity: 102.7562 cm^3
• Polarizability: 39.68008 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds