7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(quinolin-2-yl)-2H-chromen-2-one

• ChemBase ID: 190920
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: c1(c(=O)oc2c(CN3CCN(CC3)CCO)c(ccc2c1)O)c1nc2c(cc1)cccc2
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C25H25N3O4/c29-14-13-27-9-11-28(12-10-27)16-20-23(30)8-6-18-15-19(25(31)32-24(18)20)22-7-5-17-3-1-2-4-21(17)26-22/h1-8,15,29-30H,9-14,16H2
• InChIKey: BCYXPMPZZMADFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(quinolin-2-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(quinolin-2-yl)chromen-2-one

Database IDs

• PubChem SID: 164246830
• PubChem CID: 5735171

CALCULATED PROPERTIES

• Acid pKa: 6.6705527
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.51687384
• LogD (pH = 7.4): 1.5831051
• Log P: 1.5354364
• Molar Refractivity: 122.416 cm^3
• Polarizability: 48.416313 Å^3
• Polar Surface Area: 86.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds