5-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H-pyran-4-one

• ChemBase ID: 224378
• Molecular Formular: C30H34N2O8
• Molecular Mass: 550.59956
• Monoisotopic Mass: 550.23151606
• SMILES: N1(C(=O)COc2c(=O)cc(oc2)CN2Cc3c(cc(c(c3)OC)OC)CC2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C30H34N2O8/c1-35-25-9-19-5-7-31(14-21(19)11-27(25)37-3)16-23-13-24(33)29(17-39-23)40-18-30(34)32-8-6-20-10-26(36-2)28(38-4)12-22(20)15-32/h9-13,17H,5-8,14-16,18H2,1-4H3
• InChIKey: XSDGBIOZLFLVET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H-pyran-4-one
• IUPAC Traditional name: 5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyran-4-one

Database IDs

• PubChem SID: 164280288
• PubChem CID: 51052333

CALCULATED PROPERTIES

• Acid pKa: 16.530195
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 1.8977486
• LogD (pH = 7.4): 2.3280387
• Log P: 2.337523
• Molar Refractivity: 151.1411 cm^3
• Polarizability: 57.253494 Å^3
• Polar Surface Area: 96.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds