(4Z)-5-cyclohexyl-4-[hydroxy-[4-(piperidine-1-carbonyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione

C32H33N3O5 — CID 58044875

About (4Z)-5-cyclohexyl-4-[hydroxy-[4-(piperidine-1-carbonyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione

(4Z)-5-cyclohexyl-4-[hydroxy-[4-(piperidine-1-carbonyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 58044875) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is (4Z)-5-cyclohexyl-4-[hydroxy-[4-(piperidine-1-carbonyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-cyclohexyl-4-[hydroxy-[4-(piperidine-1-carbonyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 58044875
• Molecular Formula: C32H33N3O5
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.24
• IUPAC Name: (4Z)-5-cyclohexyl-4-[hydroxy-[4-(piperidine-1-carbonyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2ccc(-c3ccon3)cc2)C(C2CCCCC2)/C1=C(/O)c1ccc(C(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C32H33N3O5/c36-29(23-9-11-24(12-10-23)31(38)34-18-5-2-6-19-34)27-28(22-7-3-1-4-8-22)35(32(39)30(27)37)25-15-13-21(14-16-25)26-17-20-40-33-26/h9-17,20,22,28,36H,1-8,18-19H2/b29-27-
• InChIKey: WKVCNAZALGMJDE-OHYPFYFLSA-N
• XLogP: 5.80
• TPSA: 103.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-cyclohexyl-4-[hydroxy-[4-(piperidine-1-carbonyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-cyclohexyl-4-[hydroxy-[4-(piperidine-1-carbonyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (CID 58044875) is (4Z)-5-cyclohexyl-4-[hydroxy-[4-(piperidine-1-carbonyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-cyclohexyl-4-[hydroxy-[4-(piperidine-1-carbonyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-cyclohexyl-4-[hydroxy-[4-(piperidine-1-carbonyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(-c3ccon3)cc2)C(C2CCCCC2)/C1=C(/O)c1ccc(C(=O)N2CCCCC2)cc1.

What is the InChIKey of (4Z)-5-cyclohexyl-4-[hydroxy-[4-(piperidine-1-carbonyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?

The InChIKey is WKVCNAZALGMJDE-OHYPFYFLSA-N. The full InChI is InChI=1S/C32H33N3O5/c36-29(23-9-11-24(12-10-23)31(38)34-18-5-2-6-19-34)27-28(22-7-3-1-4-8-22)35(32(39)30(27)37)25-15-13-21(14-16-25)26-17-20-40-33-26/h9-17,20,22,28,36H,1-8,18-19H2/b29-27-.

What are the key properties of (4Z)-5-cyclohexyl-4-[hydroxy-[4-(piperidine-1-carbonyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?

(4Z)-5-cyclohexyl-4-[hydroxy-[4-(piperidine-1-carbonyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 539.63 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-cyclohexyl-4-[hydroxy-[4-(piperidine-1-carbonyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 58044875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).