1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C36H42N4O5 — CID 4704397

About 1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4704397) has the molecular formula C36H42N4O5 and a molecular weight of 610.76 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4704397
• Molecular Formula: C36H42N4O5
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.32
• IUPAC Name: 1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2CCCN(CC)CC)ccc1OCc1ccccc1
• InChI: InChI=1S/C36H42N4O5/c1-6-38(7-2)19-13-21-40-32(27-17-18-28(29(22-27)44-8-3)45-23-26-15-10-9-11-16-26)30(34(42)36(40)43)33(41)31-25(5)39-20-12-14-24(4)35(39)37-31/h9-12,14-18,20,22,32,41H,6-8,13,19,21,23H2,1-5H3
• InChIKey: PDCCHOLVLQMPRY-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	6.08
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 1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 4704397) is 1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2CCCN(CC)CC)ccc1OCc1ccccc1.

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

The InChIKey is PDCCHOLVLQMPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O5/c1-6-38(7-2)19-13-21-40-32(27-17-18-28(29(22-27)44-8-3)45-23-26-15-10-9-11-16-26)30(34(42)36(40)43)33(41)31-25(5)39-20-12-14-24(4)35(39)37-31/h9-12,14-18,20,22,32,41H,6-8,13,19,21,23H2,1-5H3.

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

1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 610.76 g/mol, XLogP of 6.08, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4704397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).