(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C31H33N3O4 — CID 108672159

About (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108672159) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108672159
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: CC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCCCC4)cc3)C2c2ccccn2)c1
• InChI: InChI=1S/C31H33N3O4/c1-21(2)20-38-25-10-8-9-22(19-25)29(35)27-28(26-11-4-5-16-32-26)34(31(37)30(27)36)24-14-12-23(13-15-24)33-17-6-3-7-18-33/h4-5,8-16,19,21,28,35H,3,6-7,17-18,20H2,1-2H3/b29-27+
• InChIKey: VEADKICEGVCSMA-ORIPQNMZSA-N
• XLogP: 5.73
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108672159) is (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is CC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCCCC4)cc3)C2c2ccccn2)c1.

What is the InChIKey of (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is VEADKICEGVCSMA-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-21(2)20-38-25-10-8-9-22(19-25)29(35)27-28(26-11-4-5-16-32-26)34(31(37)30(27)36)24-14-12-23(13-15-24)33-17-6-3-7-18-33/h4-5,8-16,19,21,28,35H,3,6-7,17-18,20H2,1-2H3/b29-27+.

What are the key properties of (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 511.62 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108672159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).