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

• ChemBase ID: 213959
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)CC(=O)N
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)CC(=O)N
• InChI: InChI=1S/C13H18N2O3/c1-17-11-5-9-3-4-15(8-13(14)16)7-10(9)6-12(11)18-2/h5-6H,3-4,7-8H2,1-2H3,(H2,14,16)
• InChIKey: FWEUYDFGNVCLJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269869
• PubChem CID: 2330372

CALCULATED PROPERTIES

• Acid pKa: 15.563926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40867195
• LogD (pH = 7.4): 0.28764275
• Log P: 0.31022924
• Molar Refractivity: 68.7435 cm^3
• Polarizability: 26.507032 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds