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

• ChemBase ID: 225622
• Molecular Formular: C27H28N2O8
• Molecular Mass: 508.51982
• Monoisotopic Mass: 508.18456587
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)COc1coc(cc1=O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C27H28N2O8/c1-33-23-10-18-8-9-29(13-19(18)11-24(23)34-2)14-21-12-22(30)25(15-36-21)37-16-26(31)28-20-6-4-17(5-7-20)27(32)35-3/h4-7,10-12,15H,8-9,13-14,16H2,1-3H3,(H,28,31)
• InChIKey: AGMYZFQLCRMMLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281532
• PubChem CID: 71753403

CALCULATED PROPERTIES

• Acid pKa: 12.222112
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.2460988
• LogD (pH = 7.4): 2.6763825
• Log P: 2.685873
• Molar Refractivity: 138.9795 cm^3
• Polarizability: 51.850945 Å^3
• Polar Surface Area: 112.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds