1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase ID: 226153
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c1(CC(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)c(onc1C)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H22N2O4/c1-11-15(12(2)24-19-11)9-18(21)20-6-5-13-7-16(22-3)17(23-4)8-14(13)10-20/h7-8H,5-6,9-10H2,1-4H3
• InChIKey: WKPDFDWFOUZQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282063
• PubChem CID: 17425678

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3958522
• LogD (pH = 7.4): 1.395899
• Log P: 1.3958997
• Molar Refractivity: 91.013 cm^3
• Polarizability: 34.17756 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds