(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate

C23H25N5O3 — CID 6143606

About (E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate

(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate (PubChem CID 6143606) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is (E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate.

Molecular Properties

• Compound Name: (E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
• PubChem CID: 6143606
• Molecular Formula: C23H25N5O3
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.20
• IUPAC Name: (E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
• SMILES: Cc1nc2c(C)cccn2c1/C([O-])=C1\C(=O)C(=O)N(CC[NH+](C)C)C1c1ccncc1
• InChI: InChI=1S/C23H25N5O3/c1-14-6-5-11-27-18(15(2)25-22(14)27)20(29)17-19(16-7-9-24-10-8-16)28(13-12-26(3)4)23(31)21(17)30/h5-11,19,29H,12-13H2,1-4H3/b20-17+
• InChIKey: AJSVBOSBWQDHMA-LVZFUZTISA-N
• XLogP: -0.29
• TPSA: 95.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate?

The IUPAC name of (E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate (CID 6143606) is (E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate.

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

The canonical SMILES for (E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate is Cc1nc2c(C)cccn2c1/C([O-])=C1\C(=O)C(=O)N(CC[NH+](C)C)C1c1ccncc1.

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

The InChIKey is AJSVBOSBWQDHMA-LVZFUZTISA-N. The full InChI is InChI=1S/C23H25N5O3/c1-14-6-5-11-27-18(15(2)25-22(14)27)20(29)17-19(16-7-9-24-10-8-16)28(13-12-26(3)4)23(31)21(17)30/h5-11,19,29H,12-13H2,1-4H3/b20-17+.

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

(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate has a molecular weight of 419.49 g/mol, XLogP of -0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate is sourced from PubChem (CID 6143606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).