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

C22H41N5O4 — CID 70052142

IUPAC3-[4-[4-methyl-2-oxo-3-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]piperazin-1-yl]propanoic acid
SMILESCCCN1CCN(CCCCN2C(=O)OC(N3CCN(CCC(=O)O)CC3)C2C)CC1
InChIInChI=1S/C22H41N5O4/c1-3-7-23-11-13-24(14-12-23)8-4-5-9-27-19(2)21(31-22(27)30)26-17-15-25(16-18-26)10-6-20(28)29/h19,21H,3-18H2,1-2H3,(H,28,29)
InChIKeyNGODXMDIFTZUEJ-UHFFFAOYSA-N
MW439.60 g/mol
LogP1.05
Rot. Bonds11

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

3-[4-[4-methyl-2-oxo-3-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]piperazin-1-yl]propanoic acid (PubChem CID 70052142) has the molecular formula C22H41N5O4 and a molecular weight of 439.60 g/mol. Its IUPAC name is 3-[4-[4-methyl-2-oxo-3-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-methyl-2-oxo-3-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]piperazin-1-yl]propanoic acid
PubChem CID70052142
Molecular FormulaC22H41N5O4
Molecular Weight439.60 g/mol
Exact Mass439.32
IUPAC Name3-[4-[4-methyl-2-oxo-3-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]piperazin-1-yl]propanoic acid
SMILESCCCN1CCN(CCCCN2C(=O)OC(N3CCN(CCC(=O)O)CC3)C2C)CC1
InChIInChI=1S/C22H41N5O4/c1-3-7-23-11-13-24(14-12-23)8-4-5-9-27-19(2)21(31-22(27)30)26-17-15-25(16-18-26)10-6-20(28)29/h19,21H,3-18H2,1-2H3,(H,28,29)
InChIKeyNGODXMDIFTZUEJ-UHFFFAOYSA-N
XLogP1.05
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 51.05
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 3-[4-[4-methyl-2-oxo-3-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[4-methyl-2-oxo-3-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]piperazin-1-yl]propanoic acid (CID 70052142) is 3-[4-[4-methyl-2-oxo-3-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[4-methyl-2-oxo-3-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[4-methyl-2-oxo-3-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]piperazin-1-yl]propanoic acid is CCCN1CCN(CCCCN2C(=O)OC(N3CCN(CCC(=O)O)CC3)C2C)CC1.
What is the InChIKey of 3-[4-[4-methyl-2-oxo-3-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]piperazin-1-yl]propanoic acid?
The InChIKey is NGODXMDIFTZUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O4/c1-3-7-23-11-13-24(14-12-23)8-4-5-9-27-19(2)21(31-22(27)30)26-17-15-25(16-18-26)10-6-20(28)29/h19,21H,3-18H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[4-methyl-2-oxo-3-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]piperazin-1-yl]propanoic acid?
3-[4-[4-methyl-2-oxo-3-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]piperazin-1-yl]propanoic acid has a molecular weight of 439.60 g/mol, XLogP of 1.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-methyl-2-oxo-3-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 70052142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).