oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone

C27H33N3O8 — CID 123342875

About oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone

oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 123342875) has the molecular formula C27H33N3O8 and a molecular weight of 527.57 g/mol. Its IUPAC name is oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

• Compound Name: oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
• PubChem CID: 123342875
• Molecular Formula: C27H33N3O8
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.23
• IUPAC Name: oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
• SMILES: O=C(Cc1cccnc1)N1CCN(C(=O)c2cccc(OCCC3CCOCC3)c2)CC1.O=C(O)C(=O)O
• InChI: InChI=1S/C25H31N3O4.C2H2O4/c29-24(17-21-3-2-9-26-19-21)27-10-12-28(13-11-27)25(30)22-4-1-5-23(18-22)32-16-8-20-6-14-31-15-7-20;3-1(4)2(5)6/h1-5,9,18-20H,6-8,10-17H2;(H,3,4)(H,5,6)
• InChIKey: OWLCIHLVJAJXNK-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 146.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone?

The IUPAC name of oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone (CID 123342875) is oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone.

What is the SMILES notation for oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone?

The canonical SMILES for oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone is O=C(Cc1cccnc1)N1CCN(C(=O)c2cccc(OCCC3CCOCC3)c2)CC1.O=C(O)C(=O)O.

What is the InChIKey of oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone?

The InChIKey is OWLCIHLVJAJXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4.C2H2O4/c29-24(17-21-3-2-9-26-19-21)27-10-12-28(13-11-27)25(30)22-4-1-5-23(18-22)32-16-8-20-6-14-31-15-7-20;3-1(4)2(5)6/h1-5,9,18-20H,6-8,10-17H2;(H,3,4)(H,5,6).

What are the key properties of oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone?

oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 527.57 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 123342875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).