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

• ChemBase ID: 222798
• Molecular Formular: C17H19NO5
• Molecular Mass: 317.33646
• Monoisotopic Mass: 317.12632271
• SMILES: c1c(=O)c(coc1CN1Cc2c(cc(c(c2)OC)OC)CC1)O
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)O
• InChI: InChI=1S/C17H19NO5/c1-21-16-5-11-3-4-18(8-12(11)6-17(16)22-2)9-13-7-14(19)15(20)10-23-13/h5-7,10,20H,3-4,8-9H2,1-2H3
• InChIKey: GUTCFBBJIMNIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278708
• PubChem CID: 45490482

CALCULATED PROPERTIES

• Acid pKa: 9.405546
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2174407
• LogD (pH = 7.4): 1.6434934
• Log P: 1.6572835
• Molar Refractivity: 87.8411 cm^3
• Polarizability: 32.851368 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds