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

C30H30N4O4 — CID 4704011

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

1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4704011) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4704011
• Molecular Formula: C30H30N4O4
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.23
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccn2c(C)c(C(O)=C3C(=O)C(=O)N(CCN(C)C)C3c3cccc(Oc4ccccc4)c3)nc12
• InChI: InChI=1S/C30H30N4O4/c1-19-10-9-15-33-20(2)25(31-29(19)33)27(35)24-26(34(17-16-32(3)4)30(37)28(24)36)21-11-8-14-23(18-21)38-22-12-6-5-7-13-22/h5-15,18,26,35H,16-17H2,1-4H3
• InChIKey: PUOLRZBUJCWBBT-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.73
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 1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 4704011) is 1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is Cc1cccn2c(C)c(C(O)=C3C(=O)C(=O)N(CCN(C)C)C3c3cccc(Oc4ccccc4)c3)nc12.

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

The InChIKey is PUOLRZBUJCWBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-19-10-9-15-33-20(2)25(31-29(19)33)27(35)24-26(34(17-16-32(3)4)30(37)28(24)36)21-11-8-14-23(18-21)38-22-12-6-5-7-13-22/h5-15,18,26,35H,16-17H2,1-4H3.

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

1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 510.59 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4704011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).