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

C24H43N5O4 — CID 19071010

IUPAC2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC2CN(CCCCN3CCN(C4CCCCC4)CC3)C(=O)O2)CC1
InChIInChI=1S/C24H43N5O4/c30-23(31)20-27-12-10-26(11-13-27)18-22-19-29(24(32)33-22)9-5-4-8-25-14-16-28(17-15-25)21-6-2-1-3-7-21/h21-22H,1-20H2,(H,30,31)
InChIKeyAQFOADCHODKCBS-UHFFFAOYSA-N
MW465.64 g/mol
LogP1.24
Rot. Bonds10

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

2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 19071010) has the molecular formula C24H43N5O4 and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID19071010
Molecular FormulaC24H43N5O4
Molecular Weight465.64 g/mol
Exact Mass465.33
IUPAC Name2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC2CN(CCCCN3CCN(C4CCCCC4)CC3)C(=O)O2)CC1
InChIInChI=1S/C24H43N5O4/c30-23(31)20-27-12-10-26(11-13-27)18-22-19-29(24(32)33-22)9-5-4-8-25-14-16-28(17-15-25)21-6-2-1-3-7-21/h21-22H,1-20H2,(H,30,31)
InChIKeyAQFOADCHODKCBS-UHFFFAOYSA-N
XLogP1.24
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 51.24
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid (CID 19071010) is 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(CC2CN(CCCCN3CCN(C4CCCCC4)CC3)C(=O)O2)CC1.
What is the InChIKey of 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is AQFOADCHODKCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O4/c30-23(31)20-27-12-10-26(11-13-27)18-22-19-29(24(32)33-22)9-5-4-8-25-14-16-28(17-15-25)21-6-2-1-3-7-21/h21-22H,1-20H2,(H,30,31).
What are the key properties of 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 465.64 g/mol, XLogP of 1.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 19071010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).