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-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase ID: 214055
• Molecular Formular: C25H28N2O5
• Molecular Mass: 436.50022
• Monoisotopic Mass: 436.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCCN1CCCC1=O
• InChI: InChI=1S/C25H28N2O5/c1-15-17-12-19-16-6-2-3-7-20(16)31-22(19)14-21(17)32-25(30)18(15)13-23(28)26-9-5-11-27-10-4-8-24(27)29/h12,14H,2-11,13H2,1H3,(H,26,28)
• InChIKey: YRLCECNILRFCEE-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-[3-(2-oxopyrrolidin-1-yl)propyl]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-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

Database IDs

• PubChem SID: 164269965
• PubChem CID: 4869378

CALCULATED PROPERTIES

• Acid pKa: 14.69866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9273374
• LogD (pH = 7.4): 1.9273379
• Log P: 1.9273379
• Molar Refractivity: 119.5788 cm^3
• Polarizability: 46.664215 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds