2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}acetamide

• ChemBase ID: 218359
• Molecular Formular: C29H41N3O4
• Molecular Mass: 495.65354
• Monoisotopic Mass: 495.30970681
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NCC1(N2CCN(CC2)C)CCCCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCC1(CCCCC1)N1CCN(CC1)C
• InChI: InChI=1S/C29H41N3O4/c1-20(2)18-35-25-10-9-23-21(3)24(28(34)36-27(23)22(25)4)17-26(33)30-19-29(11-7-6-8-12-29)32-15-13-31(5)14-16-32/h9-10H,1,6-8,11-19H2,2-5H3,(H,30,33)
• InChIKey: UUSFAIOLDJCKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}acetamide
• IUPAC Traditional name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}acetamide

Database IDs

• PubChem SID: 164274269
• PubChem CID: 16408328

CALCULATED PROPERTIES

• Acid pKa: 14.793202
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90294105
• LogD (pH = 7.4): 2.6052895
• Log P: 3.9385297
• Molar Refractivity: 143.0951 cm^3
• Polarizability: 55.692375 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds