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

C26H47N5O4 — CID 19071080

IUPAC4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCN(CC2CN(CCCCN3CCN(C4CCCCC4)CC3)C(=O)O2)CC1
InChIInChI=1S/C26H47N5O4/c32-25(33)9-6-11-28-13-15-29(16-14-28)21-24-22-31(26(34)35-24)12-5-4-10-27-17-19-30(20-18-27)23-7-2-1-3-8-23/h23-24H,1-22H2,(H,32,33)
InChIKeyLJFADPMIMXSRCH-UHFFFAOYSA-N
MW493.69 g/mol
LogP2.02
Rot. Bonds12

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

4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid (PubChem CID 19071080) has the molecular formula C26H47N5O4 and a molecular weight of 493.69 g/mol. Its IUPAC name is 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
PubChem CID19071080
Molecular FormulaC26H47N5O4
Molecular Weight493.69 g/mol
Exact Mass493.36
IUPAC Name4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCN(CC2CN(CCCCN3CCN(C4CCCCC4)CC3)C(=O)O2)CC1
InChIInChI=1S/C26H47N5O4/c32-25(33)9-6-11-28-13-15-29(16-14-28)21-24-22-31(26(34)35-24)12-5-4-10-27-17-19-30(20-18-27)23-7-2-1-3-8-23/h23-24H,1-22H2,(H,32,33)
InChIKeyLJFADPMIMXSRCH-UHFFFAOYSA-N
XLogP2.02
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.69
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[3-[4-(4-Cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071010
Methyl 4-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071012
Methyl 4-[4-[[3-[3-(4-ethylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071017
Methyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071030
Methyl 4-[4-[[2-oxo-3-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071034
3-[4-[[3-[2-(1-Cyclohexylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071036
Methyl 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071043
4-[4-[[3-[3-(1-Methylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071047
4-[4-[[2-Oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071059
4-[4-[[3-(1-Methylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071084
4-[4-[[3-[4-(1-Cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071090
4-[4-[[2-Oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071110

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid (CID 19071080) is 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-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-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid is O=C(O)CCCN1CCN(CC2CN(CCCCN3CCN(C4CCCCC4)CC3)C(=O)O2)CC1.
What is the InChIKey of 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The InChIKey is LJFADPMIMXSRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N5O4/c32-25(33)9-6-11-28-13-15-29(16-14-28)21-24-22-31(26(34)35-24)12-5-4-10-27-17-19-30(20-18-27)23-7-2-1-3-8-23/h23-24H,1-22H2,(H,32,33).
What are the key properties of 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid has a molecular weight of 493.69 g/mol, XLogP of 2.02, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 19071080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).