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

C24H43N5O4 — CID 67654288

IUPAC2-[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]acetic acid
SMILESCN1CC(N2CCN(CC(=O)O)CC2CCCCN2CCN(C3CCCCC3)CC2)OC1=O
InChIInChI=1S/C24H43N5O4/c1-25-18-22(33-24(25)32)29-16-13-27(19-23(30)31)17-21(29)9-5-6-10-26-11-14-28(15-12-26)20-7-3-2-4-8-20/h20-22H,2-19H2,1H3,(H,30,31)
InChIKeyINKRHCXJADZCMH-UHFFFAOYSA-N
MW465.64 g/mol
LogP1.59
Rot. Bonds9

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

2-[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]acetic acid (PubChem CID 67654288) has the molecular formula C24H43N5O4 and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]acetic acid
PubChem CID67654288
Molecular FormulaC24H43N5O4
Molecular Weight465.64 g/mol
Exact Mass465.33
IUPAC Name2-[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]acetic acid
SMILESCN1CC(N2CCN(CC(=O)O)CC2CCCCN2CCN(C3CCCCC3)CC2)OC1=O
InChIInChI=1S/C24H43N5O4/c1-25-18-22(33-24(25)32)29-16-13-27(19-23(30)31)17-21(29)9-5-6-10-26-11-14-28(15-12-26)20-7-3-2-4-8-20/h20-22H,2-19H2,1H3,(H,30,31)
InChIKeyINKRHCXJADZCMH-UHFFFAOYSA-N
XLogP1.59
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 51.59
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-[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]acetic acid (CID 67654288) is 2-[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]acetic acid is CN1CC(N2CCN(CC(=O)O)CC2CCCCN2CCN(C3CCCCC3)CC2)OC1=O.
What is the InChIKey of 2-[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]acetic acid?
The InChIKey is INKRHCXJADZCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O4/c1-25-18-22(33-24(25)32)29-16-13-27(19-23(30)31)17-21(29)9-5-6-10-26-11-14-28(15-12-26)20-7-3-2-4-8-20/h20-22H,2-19H2,1H3,(H,30,31).
What are the key properties of 2-[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]acetic acid?
2-[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]acetic acid has a molecular weight of 465.64 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 67654288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).