[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate

C28H32N4O5 — CID 4026752

About [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate

[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate (PubChem CID 4026752) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate.

Molecular Properties

• Compound Name: [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
• PubChem CID: 4026752
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
• SMILES: CC[NH+](CC)CCCN1C(=O)C(=O)C(=C([O-])c2c(C)nc3ccccn23)C1c1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C28H32N4O5/c1-5-30(6-2)15-9-17-32-24(19-11-13-20(14-12-19)28(36)37-4)22(26(34)27(32)35)25(33)23-18(3)29-21-10-7-8-16-31(21)23/h7-8,10-14,16,24,33H,5-6,9,15,17H2,1-4H3
• InChIKey: OJNSIHQEMZVUCY-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 108.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	0.97
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-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?

The IUPAC name of [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate (CID 4026752) is [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate.

What is the SMILES notation for [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?

The canonical SMILES for [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate is CC[NH+](CC)CCCN1C(=O)C(=O)C(=C([O-])c2c(C)nc3ccccn23)C1c1ccc(C(=O)OC)cc1.

What is the InChIKey of [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?

The InChIKey is OJNSIHQEMZVUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-5-30(6-2)15-9-17-32-24(19-11-13-20(14-12-19)28(36)37-4)22(26(34)27(32)35)25(33)23-18(3)29-21-10-7-8-16-31(21)23/h7-8,10-14,16,24,33H,5-6,9,15,17H2,1-4H3.

What are the key properties of [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?

[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate has a molecular weight of 504.59 g/mol, XLogP of 0.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate is sourced from PubChem (CID 4026752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).