2-{2,7-dimethyl-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-4-ylmethyl)acetamide

• ChemBase ID: 214606
• Molecular Formular: C25H24N2O4
• Molecular Mass: 416.46906
• Monoisotopic Mass: 416.17360726
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCc1ccncc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCc1ccncc1
• InChI: InChI=1S/C25H24N2O4/c1-14-18-11-20-17-5-3-4-6-21(17)30-24(20)15(2)23(18)31-25(29)19(14)12-22(28)27-13-16-7-9-26-10-8-16/h7-11H,3-6,12-13H2,1-2H3,(H,27,28)
• InChIKey: VYYREUWYMYYFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,7-dimethyl-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-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-{2,7-dimethyl-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-4-ylmethyl)acetamide

Database IDs

• PubChem SID: 164270516
• PubChem CID: 4967925

CALCULATED PROPERTIES

• Acid pKa: 14.512418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3053713
• LogD (pH = 7.4): 3.4134374
• Log P: 3.4150584
• Molar Refractivity: 117.0247 cm^3
• Polarizability: 45.58384 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