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

• ChemBase ID: 222921
• Molecular Formular: C22H27NO7
• Molecular Mass: 417.45228
• Monoisotopic Mass: 417.17875221
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)OC(C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)OC(C)C
• InChI: InChI=1S/C22H27NO7/c1-14(2)30-22(25)13-29-21-12-28-17(9-18(21)24)11-23-6-5-15-7-19(26-3)20(27-4)8-16(15)10-23/h7-9,12,14H,5-6,10-11,13H2,1-4H3
• InChIKey: NRKHMDODICIOTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278831
• PubChem CID: 45490571

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.727597
• LogD (pH = 7.4): 2.157887
• Log P: 2.1673713
• Molar Refractivity: 112.6134 cm^3
• Polarizability: 42.92129 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds