1-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoyl)piperidine-4-carboxamide

• ChemBase ID: 210921
• Molecular Formular: C25H28N2O5
• Molecular Mass: 436.50022
• Monoisotopic Mass: 436.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C25H28N2O5/c1-14-16(6-7-23(28)27-10-8-15(9-11-27)24(26)29)25(30)32-21-13-22-19(12-18(14)21)17-4-2-3-5-20(17)31-22/h12-13,15H,2-11H2,1H3,(H2,26,29)
• InChIKey: DJSCHLPUJIFWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoyl)piperidine-4-carboxamide

Database IDs

• PubChem SID: 164266831
• PubChem CID: 1794586

CALCULATED PROPERTIES

• Acid pKa: 16.234707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3292463
• LogD (pH = 7.4): 2.3292491
• Log P: 2.3292491
• Molar Refractivity: 119.2296 cm^3
• Polarizability: 46.664284 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds