N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 217924
• Molecular Formular: C28H37N3O4
• Molecular Mass: 479.61108
• Monoisotopic Mass: 479.27840668
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCC1(N2CCN(CC2)C)CCCCC1)C)c(co3)C)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCCC1)CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C28H37N3O4/c1-18-14-22-25(26-24(18)19(2)16-34-26)20(3)21(27(33)35-22)15-23(32)29-17-28(8-6-5-7-9-28)31-12-10-30(4)11-13-31/h14,16H,5-13,15,17H2,1-4H3,(H,29,32)
• InChIKey: PVPWFCSEBUFLFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164273834
• PubChem CID: 16407913

CALCULATED PROPERTIES

• Acid pKa: 14.715503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.758546
• LogD (pH = 7.4): 2.4608943
• Log P: 3.7941346
• Molar Refractivity: 137.0695 cm^3
• Polarizability: 54.032368 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds