Methyl 2-[2-acetyl-5-[4-(ethenoxymethyl)-4-methylpiperidin-1-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-oxoacetate

C₂₂H₂₇N₃O₅ — CID 118642557

About Methyl 2-[2-acetyl-5-[4-(ethenoxymethyl)-4-methylpiperidin-1-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-oxoacetate

Methyl 2-[2-acetyl-5-[4-(ethenoxymethyl)-4-methylpiperidin-1-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-oxoacetate (PubChem CID 118642557) has the molecular formula C₂₂H₂₇N₃O₅ and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 2-[2-acetyl-5-[4-(ethenoxymethyl)-4-methylpiperidin-1-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: Methyl 2-[2-acetyl-5-[4-(ethenoxymethyl)-4-methylpiperidin-1-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-oxoacetate
• PubChem CID: 118642557
• Molecular Formula: C₂₂H₂₇N₃O₅
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.20
• IUPAC Name: methyl 2-[2-acetyl-5-[4-(ethenoxymethyl)-4-methylpiperidin-1-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-oxoacetate
• SMILES: C=COCC1(C)CCN(c2c(C(=O)C(=O)OC)c(C)cc3nc(C(C)=O)cn23)CC1
• InChI: InChI=1S/C22H27N3O5/c1-6-30-13-22(4)7-9-24(10-8-22)20-18(19(27)21(28)29-5)14(2)11-17-23-16(15(3)26)12-25(17)20/h6,11-12H,1,7-10,13H2,2-5H3
• InChIKey: JZDKLLHBMIORGR-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 90.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[2-acetyl-5-[4-(ethenoxymethyl)-4-methylpiperidin-1-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-oxoacetate?

The IUPAC name of Methyl 2-[2-acetyl-5-[4-(ethenoxymethyl)-4-methylpiperidin-1-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-oxoacetate (CID 118642557) is methyl 2-[2-acetyl-5-[4-(ethenoxymethyl)-4-methylpiperidin-1-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-oxoacetate.

What is the SMILES notation for Methyl 2-[2-acetyl-5-[4-(ethenoxymethyl)-4-methylpiperidin-1-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-oxoacetate?

The canonical SMILES for Methyl 2-[2-acetyl-5-[4-(ethenoxymethyl)-4-methylpiperidin-1-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-oxoacetate is C=COCC1(C)CCN(c2c(C(=O)C(=O)OC)c(C)cc3nc(C(C)=O)cn23)CC1.

What is the InChIKey of Methyl 2-[2-acetyl-5-[4-(ethenoxymethyl)-4-methylpiperidin-1-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-oxoacetate?

The InChIKey is JZDKLLHBMIORGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-6-30-13-22(4)7-9-24(10-8-22)20-18(19(27)21(28)29-5)14(2)11-17-23-16(15(3)26)12-25(17)20/h6,11-12H,1,7-10,13H2,2-5H3.

What are the key properties of Methyl 2-[2-acetyl-5-[4-(ethenoxymethyl)-4-methylpiperidin-1-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-oxoacetate?

Methyl 2-[2-acetyl-5-[4-(ethenoxymethyl)-4-methylpiperidin-1-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-oxoacetate has a molecular weight of 413.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[2-acetyl-5-[4-(ethenoxymethyl)-4-methylpiperidin-1-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-oxoacetate is sourced from PubChem (CID 118642557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118642557 — identifiers, structure, computed properties (public domain)

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