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

• ChemBase ID: 60161
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: c1(c(cc2c(c1)CCN(C2)C(=O)Cc1ccc(cc1)[N+](=O)[O-])OC)OC
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C19H20N2O5/c1-25-17-10-14-7-8-20(12-15(14)11-18(17)26-2)19(22)9-13-3-5-16(6-4-13)21(23)24/h3-6,10-11H,7-9,12H2,1-2H3
• InChIKey: LOSARNASPVXQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(4-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitrophenyl)ethanone
• Synonyms: 6,7-Dimethoxy-2-[(4-nitrophenyl)acetyl]-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD15411248
• PubChem SID: 162025902
• PubChem CID: 10089596

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6404068
• LogD (pH = 7.4): 2.6404068
• Log P: 2.6404068
• Molar Refractivity: 97.1545 cm^3
• Polarizability: 36.527016 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false