1-cyclobutyl-2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]ethan-1-one

• ChemBase ID: 215046
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: C\1(=C\C(=O)C2CCC2)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2/C(=C/C(=O)C3CCC3)/NCCc2cc1OC
• InChI: InChI=1S/C17H21NO3/c1-20-16-8-12-6-7-18-14(13(12)9-17(16)21-2)10-15(19)11-4-3-5-11/h8-11,18H,3-7H2,1-2H3/b14-10-
• InChIKey: XTATXOGDUBZMEY-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutyl-2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]ethan-1-one
• IUPAC Traditional name: 1-cyclobutyl-2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]ethanone

Database IDs

• PubChem SID: 164270956
• PubChem CID: 16405693

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4459772
• LogD (pH = 7.4): 2.4563415
• Log P: 2.4564753
• Molar Refractivity: 83.1716 cm^3
• Polarizability: 31.437346 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds