4,8,8-trimethyl-5-(2-oxo-2-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}ethoxy)-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 217713
• Molecular Formular: C28H33N3O5
• Molecular Mass: 491.57872
• Monoisotopic Mass: 491.24202117
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N1CCN(CCc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccccn1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C28H33N3O5/c1-19-16-25(33)35-27-21-7-9-28(2,3)36-22(21)17-23(26(19)27)34-18-24(32)31-14-12-30(13-15-31)11-8-20-6-4-5-10-29-20/h4-6,10,16-17H,7-9,11-15,18H2,1-3H3
• InChIKey: FUUFVVIEHYNESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8,8-trimethyl-5-(2-oxo-2-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}ethoxy)-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 4,8,8-trimethyl-5-(2-oxo-2-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}ethoxy)-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164273623
• PubChem CID: 16407710

CALCULATED PROPERTIES

• Acid pKa: 16.56193
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5114181
• LogD (pH = 7.4): 2.660909
• Log P: 2.7398183
• Molar Refractivity: 136.1078 cm^3
• Polarizability: 52.662422 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds