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

C31H35N5O4 — CID 4704342

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

4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 4704342) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]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-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 4704342
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1cccn2c(C)c(C(O)=C3C(=O)C(=O)N(CCCn4ccnc4)C3c3cccc(OCCC(C)C)c3)nc12
• InChI: InChI=1S/C31H35N5O4/c1-20(2)11-17-40-24-10-5-9-23(18-24)27-25(28(37)26-22(4)35-14-6-8-21(3)30(35)33-26)29(38)31(39)36(27)15-7-13-34-16-12-32-19-34/h5-6,8-10,12,14,16,18-20,27,37H,7,11,13,15,17H2,1-4H3
• InChIKey: JHJBOLOIEMUIGS-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 101.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	5.08
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': '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-(3-methylbutoxy)phenyl]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-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 4704342) is 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]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-(3-methylbutoxy)phenyl]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-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is Cc1cccn2c(C)c(C(O)=C3C(=O)C(=O)N(CCCn4ccnc4)C3c3cccc(OCCC(C)C)c3)nc12.

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

The InChIKey is JHJBOLOIEMUIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-20(2)11-17-40-24-10-5-9-23(18-24)27-25(28(37)26-22(4)35-14-6-8-21(3)30(35)33-26)29(38)31(39)36(27)15-7-13-34-16-12-32-19-34/h5-6,8-10,12,14,16,18-20,27,37H,7,11,13,15,17H2,1-4H3.

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

4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 541.65 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 4704342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).