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

C29H36N4O5 — CID 6195400

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

(4E)-1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6195400) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6195400
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: (4E)-1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2CCN(C)C)cc1OCC
• InChI: InChI=1S/C29H36N4O5/c1-7-16-38-21-12-11-20(17-22(21)37-8-2)25-23(27(35)29(36)33(25)15-14-31(5)6)26(34)24-19(4)32-13-9-10-18(3)28(32)30-24/h9-13,17,25,34H,7-8,14-16H2,1-6H3/b26-23+
• InChIKey: JAOMJMRZDHMCNV-WNAAXNPUSA-N
• XLogP: 4.12
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.12
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 (4E)-1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione (CID 6195400) is (4E)-1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2CCN(C)C)cc1OCC.

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

The InChIKey is JAOMJMRZDHMCNV-WNAAXNPUSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-7-16-38-21-12-11-20(17-22(21)37-8-2)25-23(27(35)29(36)33(25)15-14-31(5)6)26(34)24-19(4)32-13-9-10-18(3)28(32)30-24/h9-13,17,25,34H,7-8,14-16H2,1-6H3/b26-23+.

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

(4E)-1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 520.63 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6195400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).