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

• ChemBase ID: 223036
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N1CCN(Cc2ccncc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccncc1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C27H31N3O5/c1-18-14-24(32)34-26-20-4-7-27(2,3)35-21(20)15-22(25(18)26)33-17-23(31)30-12-10-29(11-13-30)16-19-5-8-28-9-6-19/h5-6,8-9,14-15H,4,7,10-13,16-17H2,1-3H3
• InChIKey: QVRCOWHRERKQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278946
• PubChem CID: 45490649

CALCULATED PROPERTIES

• Acid pKa: 16.561926
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.460666
• LogD (pH = 7.4): 2.3790195
• Log P: 2.4213336
• Molar Refractivity: 131.9306 cm^3
• Polarizability: 50.89591 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds