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

C29H31N5O6 — CID 4704319

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

4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4704319) has the molecular formula C29H31N5O6 and a molecular weight of 545.60 g/mol. Its IUPAC name is 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4704319
• Molecular Formula: C29H31N5O6
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.23
• IUPAC Name: 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC
• InChI: InChI=1S/C29H31N5O6/c1-17-8-6-11-33-18(2)23(31-28(17)33)25(35)22-24(19-14-20(38-3)27(40-5)21(15-19)39-4)34(29(37)26(22)36)12-7-10-32-13-9-30-16-32/h6,8-9,11,13-16,24,35H,7,10,12H2,1-5H3
• InChIKey: JQTRBXPFYGHMOE-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 120.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 4704319) is 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC.

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

The InChIKey is JQTRBXPFYGHMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6/c1-17-8-6-11-33-18(2)23(31-28(17)33)25(35)22-24(19-14-20(38-3)27(40-5)21(15-19)39-4)34(29(37)26(22)36)12-7-10-32-13-9-30-16-32/h6,8-9,11,13-16,24,35H,7,10,12H2,1-5H3.

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

4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 545.60 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4704319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).