3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-methoxy-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 219555
• Molecular Formular: C25H34N2O5
• Molecular Mass: 442.54786
• Monoisotopic Mass: 442.2467722
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCN(CC1)CC)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C25H34N2O5/c1-6-26-11-13-27(14-12-26)21(28)8-7-17-16(2)22-20(30-5)15-19-18(23(22)31-24(17)29)9-10-25(3,4)32-19/h15H,6-14H2,1-5H3
• InChIKey: OSADNEYBGCBVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-methoxy-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-methoxy-4,8,8-trimethyl-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164275465
• PubChem CID: 16409455

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.93030643
• LogD (pH = 7.4): 2.4903486
• Log P: 2.7578037
• Molar Refractivity: 123.3634 cm^3
• Polarizability: 47.726986 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds