(E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate

C25H28N4O5 — CID 6281889

About (E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate

(E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate (PubChem CID 6281889) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is (E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate.

Molecular Properties

• Compound Name: (E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
• PubChem CID: 6281889
• Molecular Formula: C25H28N4O5
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.21
• IUPAC Name: (E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
• SMILES: COc1ccc(C2/C(=C(\[O-])c3c(C)nc4ccccn34)C(=O)C(=O)N2CC[NH+](C)C)cc1OC
• InChI: InChI=1S/C25H28N4O5/c1-15-21(28-11-7-6-8-19(28)26-15)23(30)20-22(16-9-10-17(33-4)18(14-16)34-5)29(13-12-27(2)3)25(32)24(20)31/h6-11,14,22,30H,12-13H2,1-5H3/b23-20+
• InChIKey: JSTZPXNEODWWLO-BSYVCWPDSA-N
• XLogP: 0.03
• TPSA: 100.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	0.03
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 (E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?

The IUPAC name of (E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate (CID 6281889) is (E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate.

What is the SMILES notation for (E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?

The canonical SMILES for (E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate is COc1ccc(C2/C(=C(\[O-])c3c(C)nc4ccccn34)C(=O)C(=O)N2CC[NH+](C)C)cc1OC.

What is the InChIKey of (E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?

The InChIKey is JSTZPXNEODWWLO-BSYVCWPDSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-15-21(28-11-7-6-8-19(28)26-15)23(30)20-22(16-9-10-17(33-4)18(14-16)34-5)29(13-12-27(2)3)25(32)24(20)31/h6-11,14,22,30H,12-13H2,1-5H3/b23-20+.

What are the key properties of (E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?

(E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate has a molecular weight of 464.52 g/mol, XLogP of 0.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate is sourced from PubChem (CID 6281889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).