N-(4-{2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetyl}phenyl)acetamide

• ChemBase ID: 215557
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: C\1(=C\C(=O)c2ccc(NC(=O)C)cc2)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2/C(=C/C(=O)c3ccc(cc3)NC(=O)C)/NCCc2cc1OC
• InChI: InChI=1S/C21H22N2O4/c1-13(24)23-16-6-4-14(5-7-16)19(25)12-18-17-11-21(27-3)20(26-2)10-15(17)8-9-22-18/h4-7,10-12,22H,8-9H2,1-3H3,(H,23,24)/b18-12-
• InChIKey: OIKZAPAAUQILRT-PDGQHHTCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271467
• PubChem CID: 16406133

CALCULATED PROPERTIES

• Acid pKa: 13.789913
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8774588
• LogD (pH = 7.4): 1.8942162
• Log P: 1.8944342
• Molar Refractivity: 106.3004 cm^3
• Polarizability: 39.255817 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds