(2E)-2-(piperidin-1-ylmethylidene)-2H,3H,9H-benzo[b]pyrrolizine-3,9-dione

• ChemBase ID: 182382
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: n12c(c/c(=C\N3CCCCC3)/c1=O)c(=O)c1c2cccc1
• Canonical SMILES: O=c1c2c/c(=C\N3CCCCC3)/c(=O)n2c2c1cccc2
• InChI: InChI=1S/C17H16N2O2/c20-16-13-6-2-3-7-14(13)19-15(16)10-12(17(19)21)11-18-8-4-1-5-9-18/h2-3,6-7,10-11H,1,4-5,8-9H2/b12-11+
• InChIKey: LIDWMRVCDBDQRG-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(piperidin-1-ylmethylidene)-2H,3H,9H-benzo[b]pyrrolizine-3,9-dione
• IUPAC Traditional name: (2E)-2-(piperidin-1-ylmethylidene)benzo[b]pyrrolizine-3,9-dione

Database IDs

• PubChem SID: 164238292
• PubChem CID: 1736169

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0007546
• LogD (pH = 7.4): 1.471618
• Log P: 1.4825994
• Molar Refractivity: 82.3141 cm^3
• Polarizability: 30.295118 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds