4-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid

C24H42N4O4 — CID 19071090

About 4-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid

4-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid (PubChem CID 19071090) has the molecular formula C24H42N4O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 4-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
• PubChem CID: 19071090
• Molecular Formula: C24H42N4O4
• Molecular Weight: 450.62 g/mol
• Exact Mass: 450.32
• IUPAC Name: 4-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
• SMILES: O=C(O)CCCN1CCN(CC2CN(CCCCC3CCN(C4CC4)CC3)C(=O)O2)CC1
• InChI: InChI=1S/C24H42N4O4/c29-23(30)5-3-10-25-14-16-26(17-15-25)18-22-19-28(24(31)32-22)11-2-1-4-20-8-12-27(13-9-20)21-6-7-21/h20-22H,1-19H2,(H,29,30)
• InChIKey: QBDXSYSQOQNGNP-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 76.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.62
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?

The IUPAC name of 4-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid (CID 19071090) is 4-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid.

What is the SMILES notation for 4-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?

The canonical SMILES for 4-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid is O=C(O)CCCN1CCN(CC2CN(CCCCC3CCN(C4CC4)CC3)C(=O)O2)CC1.

What is the InChIKey of 4-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?

The InChIKey is QBDXSYSQOQNGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O4/c29-23(30)5-3-10-25-14-16-26(17-15-25)18-22-19-28(24(31)32-22)11-2-1-4-20-8-12-27(13-9-20)21-6-7-21/h20-22H,1-19H2,(H,29,30).

What are the key properties of 4-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?

4-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid has a molecular weight of 450.62 g/mol, XLogP of 2.33, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 19071090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).