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-3-ylmethyl)propanamide

• ChemBase ID: 214747
• 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)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C25H24N2O4/c1-15-17(8-9-24(28)27-14-16-5-4-10-26-13-16)25(29)31-22-12-23-20(11-19(15)22)18-6-2-3-7-21(18)30-23/h4-5,10-13H,2-3,6-9,14H2,1H3,(H,27,28)
• InChIKey: OPGAQUDYGLGDPN-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-3-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-3-ylmethyl)propanamide

Database IDs

• PubChem SID: 164270657
• PubChem CID: 4968150

CALCULATED PROPERTIES

• Acid pKa: 14.767258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2736661
• LogD (pH = 7.4): 3.345192
• Log P: 3.3462057
• Molar Refractivity: 116.5845 cm^3
• Polarizability: 45.66011 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