2-hydroxy-3,5-bis(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4H-pyran-4-one

• ChemBase ID: 227266
• Molecular Formular: C25H26N2O3
• Molecular Mass: 402.48554
• Monoisotopic Mass: 402.1943427
• SMILES: c1(c(=O)c(coc1O)CN1Cc2c(CC1)cccc2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: Oc1occ(c(=O)c1CN1CCc2c(C1)cccc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H26N2O3/c28-24-22(15-26-11-9-18-5-1-3-7-20(18)13-26)17-30-25(29)23(24)16-27-12-10-19-6-2-4-8-21(19)14-27/h1-8,17,29H,9-16H2
• InChIKey: FPSAKSFAKSRONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3,5-bis(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4H-pyran-4-one
• IUPAC Traditional name: 3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-hydroxypyran-4-one

Database IDs

• PubChem SID: 164283176
• PubChem CID: 71754396

CALCULATED PROPERTIES

• Acid pKa: 8.445803
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.95386684
• LogD (pH = 7.4): 3.4639845
• Log P: 3.5744216
• Molar Refractivity: 128.7756 cm^3
• Polarizability: 45.477016 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds