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

• ChemBase ID: 224118
• Molecular Formular: C19H22N2O6
• Molecular Mass: 374.38778
• Monoisotopic Mass: 374.14778643
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)N
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)N
• InChI: InChI=1S/C19H22N2O6/c1-24-16-5-12-3-4-21(8-13(12)6-17(16)25-2)9-14-7-15(22)18(10-26-14)27-11-19(20)23/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,20,23)
• InChIKey: HJEOOXLLVHOMCS-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)acetamide
• IUPAC Traditional name: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)acetamide

Database IDs

• PubChem SID: 164280028
• PubChem CID: 51052105

CALCULATED PROPERTIES

• Acid pKa: 15.187878
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.0013773458
• LogD (pH = 7.4): 0.43166742
• Log P: 0.44115165
• Molar Refractivity: 100.4991 cm^3
• Polarizability: 37.85048 Å^3
• Polar Surface Area: 100.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds