N-{4-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-3-oxobutyl}benzamide

• ChemBase ID: 215465
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: C\1(=C\C(=O)CCNC(=O)c2ccccc2)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2/C(=C/C(=O)CCNC(=O)c3ccccc3)/NCCc2cc1OC
• InChI: InChI=1S/C22H24N2O4/c1-27-20-12-16-8-10-23-19(18(16)14-21(20)28-2)13-17(25)9-11-24-22(26)15-6-4-3-5-7-15/h3-7,12-14,23H,8-11H2,1-2H3,(H,24,26)/b19-13-
• InChIKey: SZDNISHHWFCEOB-UYRXBGFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-3-oxobutyl}benzamide
• IUPAC Traditional name: N-{4-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]-3-oxobutyl}benzamide

Database IDs

• PubChem SID: 164271375
• PubChem CID: 16406047

CALCULATED PROPERTIES

• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.002786
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2069788
• LogD (pH = 7.4): 2.2178736
• Log P: 2.2180142
• Molar Refractivity: 109.3448 cm^3
• Polarizability: 40.91332 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds