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-2-ylmethyl)acetamide

• ChemBase ID: 213997
• 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)NCc1ncccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCc1ccccn1
• InChI: InChI=1S/C24H22N2O4/c1-14-17-10-19-16-7-2-3-8-20(16)29-22(19)12-21(17)30-24(28)18(14)11-23(27)26-13-15-6-4-5-9-25-15/h4-6,9-10,12H,2-3,7-8,11,13H2,1H3,(H,26,27)
• InChIKey: ADOOQFBNNJVCCL-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-2-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-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164269907
• PubChem CID: 4869282

CALCULATED PROPERTIES

• Acid pKa: 13.530261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9651265
• LogD (pH = 7.4): 2.9828773
• Log P: 2.983109
• Molar Refractivity: 111.4613 cm^3
• Polarizability: 43.819 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