methyl 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate

C27H49N5O4 — CID 19071043

About methyl 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate

methyl 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate (PubChem CID 19071043) has the molecular formula C27H49N5O4 and a molecular weight of 507.72 g/mol. Its IUPAC name is methyl 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
• PubChem CID: 19071043
• Molecular Formula: C27H49N5O4
• Molecular Weight: 507.72 g/mol
• Exact Mass: 507.38
• IUPAC Name: methyl 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
• SMILES: COC(=O)CCCN1CCN(CC2CN(CCCCN3CCN(C4CCCCC4)CC3)C(=O)O2)CC1
• InChI: InChI=1S/C27H49N5O4/c1-35-26(33)10-7-12-29-14-16-30(17-15-29)22-25-23-32(27(34)36-25)13-6-5-11-28-18-20-31(21-19-28)24-8-3-2-4-9-24/h24-25H,2-23H2,1H3
• InChIKey: KUODAUIUSDBBTH-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 68.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.72
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate (CID 19071043) is methyl 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate.

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

The canonical SMILES for methyl 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate is COC(=O)CCCN1CCN(CC2CN(CCCCN3CCN(C4CCCCC4)CC3)C(=O)O2)CC1.

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

The InChIKey is KUODAUIUSDBBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N5O4/c1-35-26(33)10-7-12-29-14-16-30(17-15-29)22-25-23-32(27(34)36-25)13-6-5-11-28-18-20-31(21-19-28)24-8-3-2-4-9-24/h24-25H,2-23H2,1H3.

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

methyl 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate has a molecular weight of 507.72 g/mol, XLogP of 2.11, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 19071043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).