N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 218912
• Molecular Formular: C29H41N3O4
• Molecular Mass: 495.65354
• Monoisotopic Mass: 495.30970681
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCC1(N2CCN(CC2)C)CCCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCCC1)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C29H41N3O4/c1-20-22-16-21-8-11-28(2,3)36-24(21)18-25(22)35-27(34)23(20)17-26(33)30-19-29(9-6-5-7-10-29)32-14-12-31(4)13-15-32/h16,18H,5-15,17,19H2,1-4H3,(H,30,33)
• InChIKey: JHJKHIJRAJPUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164274822
• PubChem CID: 16408852

CALCULATED PROPERTIES

• Acid pKa: 14.790832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.59651744
• LogD (pH = 7.4): 2.2988658
• Log P: 3.632106
• Molar Refractivity: 141.5768 cm^3
• Polarizability: 55.20203 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds