1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-phenylethan-1-one

• ChemBase ID: 212468
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: N1(C(=O)Cc2ccccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cc1ccccc1
• InChI: InChI=1S/C19H21NO3/c1-22-17-11-15-8-9-20(13-16(15)12-18(17)23-2)19(21)10-14-6-4-3-5-7-14/h3-7,11-12H,8-10,13H2,1-2H3
• InChIKey: JXJFDNLNDFFJTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268378
• PubChem CID: 4964999

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7004228
• LogD (pH = 7.4): 2.7004228
• Log P: 2.7004228
• Molar Refractivity: 89.8298 cm^3
• Polarizability: 34.637486 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