1-(2-{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}acetyl)piperidine-4-carboxamide

• ChemBase ID: 204593
• Molecular Formular: C24H26N2O5
• Molecular Mass: 422.47364
• Monoisotopic Mass: 422.18417194
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C24H26N2O5/c1-13-16-10-18-15-4-2-3-5-19(15)30-21(18)12-20(16)31-24(29)17(13)11-22(27)26-8-6-14(7-9-26)23(25)28/h10,12,14H,2-9,11H2,1H3,(H2,25,28)
• InChIKey: SQHRGYWWJZQGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{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}acetyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-{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}acetyl)piperidine-4-carboxamide

Database IDs

• PubChem SID: 164260503
• PubChem CID: 1769126

CALCULATED PROPERTIES

• Acid pKa: 14.695048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8846799
• LogD (pH = 7.4): 1.8846804
• Log P: 1.8846804
• Molar Refractivity: 114.6286 cm^3
• Polarizability: 44.825665 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds