methyl 5-[({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)methyl]furan-2-carboxylate

• ChemBase ID: 224123
• Molecular Formular: C24H25NO8
• Molecular Mass: 455.4572
• Monoisotopic Mass: 455.15801677
• SMILES: c1(oc(cc1)COc1c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)COc1coc(cc1=O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C24H25NO8/c1-28-21-8-15-6-7-25(11-16(15)9-22(21)29-2)12-18-10-19(26)23(14-31-18)32-13-17-4-5-20(33-17)24(27)30-3/h4-5,8-10,14H,6-7,11-13H2,1-3H3
• InChIKey: XYAHLMPLXIXCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)methyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 5-[({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)methyl]furan-2-carboxylate

Database IDs

• PubChem SID: 164280033
• PubChem CID: 51052110

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.0385344
• LogD (pH = 7.4): 2.4688246
• Log P: 2.478309
• Molar Refractivity: 121.4986 cm^3
• Polarizability: 45.703365 Å^3
• Polar Surface Area: 96.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds