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

• ChemBase ID: 226536
• Molecular Formular: C22H28N2O5
• Molecular Mass: 400.46812
• Monoisotopic Mass: 400.19982201
• SMILES: c1(c(=O)c(coc1O)CN1Cc2c(cc(c(c2)OC)OC)CC1)CN1CCCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1coc(c(c1=O)CN1CCCC1)O
• InChI: InChI=1S/C22H28N2O5/c1-27-19-9-15-5-8-24(11-16(15)10-20(19)28-2)12-17-14-29-22(26)18(21(17)25)13-23-6-3-4-7-23/h9-10,14,26H,3-8,11-13H2,1-2H3
• InChIKey: ZCWWCOUUUKADOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282446
• PubChem CID: 71753700

CALCULATED PROPERTIES

• Acid pKa: 7.390683
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.8033705
• LogD (pH = 7.4): 1.5027645
• Log P: 1.6460861
• Molar Refractivity: 121.3208 cm^3
• Polarizability: 42.84336 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds