3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]benzaldehyde

C23H26N4O2 — CID 57395715

About 3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]benzaldehyde

3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]benzaldehyde (PubChem CID 57395715) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]benzaldehyde.

Molecular Properties

• Compound Name: 3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]benzaldehyde
• PubChem CID: 57395715
• Molecular Formula: C23H26N4O2
• Molecular Weight: 390.49 g/mol
• Exact Mass: 390.21
• IUPAC Name: 3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]benzaldehyde
• SMILES: O=Cc1cccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)c1
• InChI: InChI=1S/C23H26N4O2/c28-16-17-5-4-6-18(13-17)19-14-21-22(24-15-19)25-23(29-21)27-11-7-20(8-12-27)26-9-2-1-3-10-26/h4-6,13-16,20H,1-3,7-12H2
• InChIKey: MMBPHWOPDATYED-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 62.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.49
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]benzaldehyde?

The IUPAC name of 3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]benzaldehyde (CID 57395715) is 3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]benzaldehyde.

What is the SMILES notation for 3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]benzaldehyde?

The canonical SMILES for 3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]benzaldehyde is O=Cc1cccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)c1.

What is the InChIKey of 3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]benzaldehyde?

The InChIKey is MMBPHWOPDATYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c28-16-17-5-4-6-18(13-17)19-14-21-22(24-15-19)25-23(29-21)27-11-7-20(8-12-27)26-9-2-1-3-10-26/h4-6,13-16,20H,1-3,7-12H2.

What are the key properties of 3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]benzaldehyde?

3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]benzaldehyde has a molecular weight of 390.49 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]benzaldehyde is sourced from PubChem (CID 57395715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).