2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-(4-acetamidophenyl)acetamide

• ChemBase ID: 224126
• Molecular Formular: C27H29N3O7
• Molecular Mass: 507.53506
• Monoisotopic Mass: 507.20055028
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C27H29N3O7/c1-17(31)28-20-4-6-21(7-5-20)29-27(33)16-37-26-15-36-22(12-23(26)32)14-30-9-8-18-10-24(34-2)25(35-3)11-19(18)13-30/h4-7,10-12,15H,8-9,13-14,16H2,1-3H3,(H,28,31)(H,29,33)
• InChIKey: JXYYVGUKGJEDBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-(4-acetamidophenyl)acetamide
• IUPAC Traditional name: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)-N-(4-acetamidophenyl)acetamide

Database IDs

• PubChem SID: 164280036
• PubChem CID: 51052113

CALCULATED PROPERTIES

• Acid pKa: 12.605135
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.4803321
• LogD (pH = 7.4): 1.9106196
• Log P: 1.9201065
• Molar Refractivity: 141.8172 cm^3
• Polarizability: 52.297115 Å^3
• Polar Surface Area: 115.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds