(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C28H30N4O6 — CID 5206531

About (2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 5206531) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is (2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 5206531
• Molecular Formula: C28H30N4O6
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.22
• IUPAC Name: (2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: COC(=O)c1ccc(C2C(=C([O-])c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CC[NH+]2CCOCC2)cc1
• InChI: InChI=1S/C28H30N4O6/c1-17-5-4-10-31-22(18(2)29-26(17)31)24(33)21-23(19-6-8-20(9-7-19)28(36)37-3)32(27(35)25(21)34)12-11-30-13-15-38-16-14-30/h4-10,23,33H,11-16H2,1-3H3
• InChIKey: WRULVEVRYPAUAB-UHFFFAOYSA-N
• XLogP: -0.12
• TPSA: 117.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of (2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 5206531) is (2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is COC(=O)c1ccc(C2C(=C([O-])c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CC[NH+]2CCOCC2)cc1.

What is the InChIKey of (2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The InChIKey is WRULVEVRYPAUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-17-5-4-10-31-22(18(2)29-26(17)31)24(33)21-23(19-6-8-20(9-7-19)28(36)37-3)32(27(35)25(21)34)12-11-30-13-15-38-16-14-30/h4-10,23,33H,11-16H2,1-3H3.

What are the key properties of (2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 518.57 g/mol, XLogP of -0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 5206531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).