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}-N-(pyridin-2-ylmethyl)propanamide

• ChemBase ID: 213939
• Molecular Formular: C25H24N2O4
• Molecular Mass: 416.46906
• Monoisotopic Mass: 416.17360726
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCc1ncccc1
• Canonical SMILES: O=C(NCc1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C25H24N2O4/c1-15-17(9-10-24(28)27-14-16-6-4-5-11-26-16)25(29)31-22-13-23-20(12-19(15)22)18-7-2-3-8-21(18)30-23/h4-6,11-13H,2-3,7-10,14H2,1H3,(H,27,28)
• InChIKey: HYGLGURGYNQAKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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}-N-(pyridin-2-ylmethyl)propanamide
• IUPAC Traditional name: 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}-N-(pyridin-2-ylmethyl)propanamide

Database IDs

• PubChem SID: 164269849
• PubChem CID: 4869176

CALCULATED PROPERTIES

• Acid pKa: 14.714219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4096947
• LogD (pH = 7.4): 3.4274461
• Log P: 3.4276776
• Molar Refractivity: 116.0623 cm^3
• Polarizability: 45.660957 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds