3,4,8,8-tetramethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 219758
• Molecular Formular: C23H30N2O5
• Molecular Mass: 414.4947
• Monoisotopic Mass: 414.21547207
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N2CCN(CC2)C)OC(CC1)(C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C23H30N2O5/c1-14-15(2)22(27)29-21-16-6-7-23(3,4)30-17(16)12-18(20(14)21)28-13-19(26)25-10-8-24(5)9-11-25/h12H,6-11,13H2,1-5H3
• InChIKey: BVLWZOUIDOXPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8,8-tetramethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 3,4,8,8-tetramethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164275668
• PubChem CID: 16409649

CALCULATED PROPERTIES

• Acid pKa: 16.561934
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.89200705
• LogD (pH = 7.4): 2.1896462
• Log P: 2.3100834
• Molar Refractivity: 113.832 cm^3
• Polarizability: 44.05072 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds