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}-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 214203
• Molecular Formular: C24H22N2O4
• Molecular Mass: 402.44248
• Monoisotopic Mass: 402.15795719
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCc1cnccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCc1cccnc1
• InChI: InChI=1S/C24H22N2O4/c1-14-17-9-19-16-6-2-3-7-20(16)29-22(19)11-21(17)30-24(28)18(14)10-23(27)26-13-15-5-4-8-25-12-15/h4-5,8-9,11-12H,2-3,6-7,10,13H2,1H3,(H,26,27)
• InChIKey: KYSTYNQFALBSCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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}-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 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}-N-(pyridin-3-ylmethyl)acetamide

Database IDs

• PubChem SID: 164270113
• PubChem CID: 4869643

CALCULATED PROPERTIES

• Acid pKa: 14.461793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.829098
• LogD (pH = 7.4): 2.9006233
• Log P: 2.901637
• Molar Refractivity: 111.9835 cm^3
• Polarizability: 43.818153 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds