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

C30H38N4O4 — CID 6195747

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

(4E)-1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6195747) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is (4E)-1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6195747
• Molecular Formula: C30H38N4O4
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.29
• IUPAC Name: (4E)-1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2CCCN(CC)CC)c1
• InChI: InChI=1S/C30H38N4O4/c1-6-18-38-23-14-9-13-22(19-23)26-24(28(36)30(37)34(26)17-11-15-32(7-2)8-3)27(35)25-21(5)33-16-10-12-20(4)29(33)31-25/h9-10,12-14,16,19,26,35H,6-8,11,15,17-18H2,1-5H3/b27-24+
• InChIKey: JIHYUPXEUCQWOJ-SOYKGTTHSA-N
• XLogP: 4.89
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	4.89
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 6195747) is (4E)-1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2CCCN(CC)CC)c1.

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

The InChIKey is JIHYUPXEUCQWOJ-SOYKGTTHSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-6-18-38-23-14-9-13-22(19-23)26-24(28(36)30(37)34(26)17-11-15-32(7-2)8-3)27(35)25-21(5)33-16-10-12-20(4)29(33)31-25/h9-10,12-14,16,19,26,35H,6-8,11,15,17-18H2,1-5H3/b27-24+.

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

(4E)-1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 518.66 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6195747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).