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

C34H37N3O4 — CID 4704452

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

4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 4704452) has the molecular formula C34H37N3O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 4704452
• Molecular Formula: C34H37N3O4
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.28
• IUPAC Name: 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: CCCCCCOc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2CCc2ccccc2)cc1
• InChI: InChI=1S/C34H37N3O4/c1-4-5-6-10-22-41-27-17-15-26(16-18-27)30-28(31(38)29-24(3)36-20-11-12-23(2)33(36)35-29)32(39)34(40)37(30)21-19-25-13-8-7-9-14-25/h7-9,11-18,20,30,38H,4-6,10,19,21-22H2,1-3H3
• InChIKey: LKGDTSXYAIAOBR-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 4704452) is 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(2-phenylethyl)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-(2-phenylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCCCCCOc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2CCc2ccccc2)cc1.

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

The InChIKey is LKGDTSXYAIAOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4/c1-4-5-6-10-22-41-27-17-15-26(16-18-27)30-28(31(38)29-24(3)36-20-11-12-23(2)33(36)35-29)32(39)34(40)37(30)21-19-25-13-8-7-9-14-25/h7-9,11-18,20,30,38H,4-6,10,19,21-22H2,1-3H3.

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

4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 551.69 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4704452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).