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

• ChemBase ID: 227188
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: c1(c(=O)c(coc1O)CN1CCCCCC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: Oc1occ(c(=O)c1CN1CCc2c(C1)cccc2)CN1CCCCCC1
• InChI: InChI=1S/C22H28N2O3/c25-21-19(14-23-10-5-1-2-6-11-23)16-27-22(26)20(21)15-24-12-9-17-7-3-4-8-18(17)13-24/h3-4,7-8,16,26H,1-2,5-6,9-15H2
• InChIKey: PKOKNNIZPJQNRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283098
• PubChem CID: 71754320

CALCULATED PROPERTIES

• Acid pKa: 7.95447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.50470734
• LogD (pH = 7.4): 2.3035805
• Log P: 2.7040546
• Molar Refractivity: 117.5964 cm^3
• Polarizability: 41.481678 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