4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C32H34N4O4 — CID 4704248

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

4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4704248) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 4704248
• Molecular Formula: C32H34N4O4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.26
• IUPAC Name: 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCCCCCOc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2Cc2cccnc2)cc1
• InChI: InChI=1S/C32H34N4O4/c1-4-5-6-7-18-40-25-14-12-24(13-15-25)28-26(30(38)32(39)36(28)20-23-11-8-16-33-19-23)29(37)27-22(3)35-17-9-10-21(2)31(35)34-27/h8-17,19,28,37H,4-7,18,20H2,1-3H3
• InChIKey: YHXJOSAZCUIEPM-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 97.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 4704248) is 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCCCCOc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2Cc2cccnc2)cc1.

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

The InChIKey is YHXJOSAZCUIEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-4-5-6-7-18-40-25-14-12-24(13-15-25)28-26(30(38)32(39)36(28)20-23-11-8-16-33-19-23)29(37)27-22(3)35-17-9-10-21(2)31(35)34-27/h8-17,19,28,37H,4-7,18,20H2,1-3H3.

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

4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 538.65 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4704248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).