methyl 4-[(2R,3E)-3-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate

C28H30N4O6 — CID 98317206

About methyl 4-[(2R,3E)-3-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(2R,3E)-3-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 98317206) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is methyl 4-[(2R,3E)-3-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R,3E)-3-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 98317206
• Molecular Formula: C28H30N4O6
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.22
• IUPAC Name: methyl 4-[(2R,3E)-3-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)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/b24-21+/t23-/m1/s1
• InChIKey: WRULVEVRYPAUAB-COUQNMRISA-N
• XLogP: 2.49
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 methyl 4-[(2R,3E)-3-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[(2R,3E)-3-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate (CID 98317206) is methyl 4-[(2R,3E)-3-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(2R,3E)-3-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[(2R,3E)-3-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1.

What is the InChIKey of methyl 4-[(2R,3E)-3-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is WRULVEVRYPAUAB-COUQNMRISA-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/b24-21+/t23-/m1/s1.

What are the key properties of methyl 4-[(2R,3E)-3-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[(2R,3E)-3-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 518.57 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R,3E)-3-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 98317206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).