2-{4-methyl-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 186530
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C(C(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)CC(C)C
• Canonical SMILES: CC(CC(N1C(=O)c2c(C1=O)cccc2)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C25H27N3O4/c1-15(2)10-21(28-23(30)18-6-3-4-7-19(18)24(28)31)25(32)26-12-16-11-17(14-26)20-8-5-9-22(29)27(20)13-16/h3-9,15-17,21H,10-14H2,1-2H3/t16?,17-,21?/m0/s1
• InChIKey: HPTBZTZXWZMVHL-BATSVXPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentan-2-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{4-methyl-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentan-2-yl}isoindole-1,3-dione

Database IDs

• PubChem SID: 164242440
• PubChem CID: 16396607

CALCULATED PROPERTIES

• Acid pKa: 15.627958
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7713912
• LogD (pH = 7.4): 1.7713912
• Log P: 1.7713912
• Molar Refractivity: 122.3141 cm^3
• Polarizability: 45.209328 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds