(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate

C25H27FN4O3 — CID 6049689

About (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate

(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate (PubChem CID 6049689) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate.

Molecular Properties

• Compound Name: (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
• PubChem CID: 6049689
• Molecular Formula: C25H27FN4O3
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.21
• IUPAC Name: (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
• SMILES: Cc1nc2c(C)cccn2c1/C([O-])=C1\C(=O)C(=O)N(CCC[NH+](C)C)C1c1ccc(F)cc1
• InChI: InChI=1S/C25H27FN4O3/c1-15-7-5-13-29-20(16(2)27-24(15)29)22(31)19-21(17-8-10-18(26)11-9-17)30(25(33)23(19)32)14-6-12-28(3)4/h5,7-11,13,21,31H,6,12,14H2,1-4H3/b22-19+
• InChIKey: RABAISPRACZYMV-ZBJSNUHESA-N
• XLogP: 0.85
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate?

The IUPAC name of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate (CID 6049689) is (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate.

What is the SMILES notation for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate?

The canonical SMILES for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate is Cc1nc2c(C)cccn2c1/C([O-])=C1\C(=O)C(=O)N(CCC[NH+](C)C)C1c1ccc(F)cc1.

What is the InChIKey of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate?

The InChIKey is RABAISPRACZYMV-ZBJSNUHESA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-15-7-5-13-29-20(16(2)27-24(15)29)22(31)19-21(17-8-10-18(26)11-9-17)30(25(33)23(19)32)14-6-12-28(3)4/h5,7-11,13,21,31H,6,12,14H2,1-4H3/b22-19+.

What are the key properties of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate?

(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate has a molecular weight of 450.51 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate is sourced from PubChem (CID 6049689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).