9-hydroxy-4-[2-(4-phenylpiperazin-1-yl)acetyl]-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one

• ChemBase ID: 200360
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c12c(c3c(oc1=O)ccc(c3)O)CCCN2C(=O)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)c1CCCN(c1c(=O)o2)C(=O)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H25N3O4/c28-18-8-9-21-20(15-18)19-7-4-10-27(23(19)24(30)31-21)22(29)16-25-11-13-26(14-12-25)17-5-2-1-3-6-17/h1-3,5-6,8-9,15,28H,4,7,10-14,16H2
• InChIKey: UDRTXHOOUQLNTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-4-[2-(4-phenylpiperazin-1-yl)acetyl]-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one
• IUPAC Traditional name: 9-hydroxy-4-[2-(4-phenylpiperazin-1-yl)acetyl]-1H,2H,3H-chromeno[3,4-b]pyridin-5-one

Database IDs

• PubChem SID: 164256270
• PubChem CID: 998892

CALCULATED PROPERTIES

• Acid pKa: 9.3185425
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5654072
• LogD (pH = 7.4): 2.4895632
• Log P: 2.5384803
• Molar Refractivity: 118.6239 cm^3
• Polarizability: 44.891293 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds