3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-piperidin-4-ylimidazo[4,5-c]pyridin-6-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

C27H31N9O4 — CID 68871988

About 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-piperidin-4-ylimidazo[4,5-c]pyridin-6-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-piperidin-4-ylimidazo[4,5-c]pyridin-6-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (PubChem CID 68871988) has the molecular formula C27H31N9O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-piperidin-4-ylimidazo[4,5-c]pyridin-6-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-piperidin-4-ylimidazo[4,5-c]pyridin-6-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• PubChem CID: 68871988
• Molecular Formula: C27H31N9O4
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.25
• IUPAC Name: 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-piperidin-4-ylimidazo[4,5-c]pyridin-6-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• SMILES: Nc1nonc1-c1nc2cnc(Oc3cccc(C(=O)NCCCN4CCCC4=O)c3)cc2n1C1CCNCC1
• InChI: InChI=1S/C27H31N9O4/c28-25-24(33-40-34-25)26-32-20-16-31-22(15-21(20)36(26)18-7-10-29-11-8-18)39-19-5-1-4-17(14-19)27(38)30-9-3-13-35-12-2-6-23(35)37/h1,4-5,14-16,18,29H,2-3,6-13H2,(H2,28,34)(H,30,38)
• InChIKey: XFWKPIIMJGWENE-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 166.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-piperidin-4-ylimidazo[4,5-c]pyridin-6-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?

The IUPAC name of 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-piperidin-4-ylimidazo[4,5-c]pyridin-6-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (CID 68871988) is 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-piperidin-4-ylimidazo[4,5-c]pyridin-6-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

What is the SMILES notation for 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-piperidin-4-ylimidazo[4,5-c]pyridin-6-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?

The canonical SMILES for 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-piperidin-4-ylimidazo[4,5-c]pyridin-6-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is Nc1nonc1-c1nc2cnc(Oc3cccc(C(=O)NCCCN4CCCC4=O)c3)cc2n1C1CCNCC1.

What is the InChIKey of 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-piperidin-4-ylimidazo[4,5-c]pyridin-6-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?

The InChIKey is XFWKPIIMJGWENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O4/c28-25-24(33-40-34-25)26-32-20-16-31-22(15-21(20)36(26)18-7-10-29-11-8-18)39-19-5-1-4-17(14-19)27(38)30-9-3-13-35-12-2-6-23(35)37/h1,4-5,14-16,18,29H,2-3,6-13H2,(H2,28,34)(H,30,38).

What are the key properties of 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-piperidin-4-ylimidazo[4,5-c]pyridin-6-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?

3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-piperidin-4-ylimidazo[4,5-c]pyridin-6-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide has a molecular weight of 545.60 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-piperidin-4-ylimidazo[4,5-c]pyridin-6-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is sourced from PubChem (CID 68871988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).