(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

C31H35N5O4 — CID 6195689

About (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6195689) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6195689
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2CCCn2ccnc2)cc1
• InChI: InChI=1S/C31H35N5O4/c1-4-5-6-19-40-24-12-10-23(11-13-24)27-25(28(37)26-22(3)35-16-7-9-21(2)30(35)33-26)29(38)31(39)36(27)17-8-15-34-18-14-32-20-34/h7,9-14,16,18,20,27,37H,4-6,8,15,17,19H2,1-3H3/b28-25+
• InChIKey: SUHGSZRLXVUAFJ-AZPGRJICSA-N
• XLogP: 5.23
• TPSA: 101.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 6195689) is (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2CCCn2ccnc2)cc1.

What is the InChIKey of (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is SUHGSZRLXVUAFJ-AZPGRJICSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-4-5-6-19-40-24-12-10-23(11-13-24)27-25(28(37)26-22(3)35-16-7-9-21(2)30(35)33-26)29(38)31(39)36(27)17-8-15-34-18-14-32-20-34/h7,9-14,16,18,20,27,37H,4-6,8,15,17,19H2,1-3H3/b28-25+.

What are the key properties of (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 541.65 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6195689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).