5-(benzyloxy)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4H-pyran-4-one

• ChemBase ID: 224711
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)cc(=O)c(co1)OCc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1occ(c(=O)c1)OCc1ccccc1
• InChI: InChI=1S/C24H23NO6/c1-28-20-10-17-8-9-25(13-18(17)11-21(20)29-2)24(27)22-12-19(26)23(15-31-22)30-14-16-6-4-3-5-7-16/h3-7,10-12,15H,8-9,13-14H2,1-2H3
• InChIKey: KXNIAKMHNWUKCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4H-pyran-4-one
• IUPAC Traditional name: 5-(benzyloxy)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one

Database IDs

• PubChem SID: 164280621
• PubChem CID: 52905227

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8987103
• LogD (pH = 7.4): 2.8987107
• Log P: 2.8987107
• Molar Refractivity: 117.0362 cm^3
• Polarizability: 44.106342 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds