methyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate

C23H43N5O4 — CID 19071030

IUPACmethyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCN(CC2CN(CCCN3CCN(C(C)C)CC3)C(=O)O2)CC1
InChIInChI=1S/C23H43N5O4/c1-20(2)27-16-14-25(15-17-27)8-5-9-28-19-21(32-23(28)30)18-26-12-10-24(11-13-26)7-4-6-22(29)31-3/h20-21H,4-19H2,1-3H3
InChIKeyVSAJTMJZYMBSKT-UHFFFAOYSA-N
MW453.63 g/mol
LogP0.79
Rot. Bonds11

About methyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate

methyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate (PubChem CID 19071030) has the molecular formula C23H43N5O4 and a molecular weight of 453.63 g/mol. Its IUPAC name is methyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
PubChem CID19071030
Molecular FormulaC23H43N5O4
Molecular Weight453.63 g/mol
Exact Mass453.33
IUPAC Namemethyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCN(CC2CN(CCCN3CCN(C(C)C)CC3)C(=O)O2)CC1
InChIInChI=1S/C23H43N5O4/c1-20(2)27-16-14-25(15-17-27)8-5-9-28-19-21(32-23(28)30)18-26-12-10-24(11-13-26)7-4-6-22(29)31-3/h20-21H,4-19H2,1-3H3
InChIKeyVSAJTMJZYMBSKT-UHFFFAOYSA-N
XLogP0.79
TPSA68.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate with MolForge

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Related Compounds

3-(1-BOC-4-piperidyl)-5-[4-(2-methoxycarbonylethyl)piperazino]methyloxazolidin-2-one
CID 15340895
Methyl 2-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071008
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-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071034
Methyl 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071043
Methyl 2-[4-[[3-[3-(4-ethylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071054
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
3-[4-[[2-Oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071061
Methyl 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 19071062
4-[4-[[3-[4-(4-Cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071080
4-[4-[[3-(1-Methylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071084

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
The IUPAC name of 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) is methyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
The canonical SMILES for methyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate is COC(=O)CCCN1CCN(CC2CN(CCCN3CCN(C(C)C)CC3)C(=O)O2)CC1.
What is the InChIKey of methyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
The InChIKey is VSAJTMJZYMBSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O4/c1-20(2)27-16-14-25(15-17-27)8-5-9-28-19-21(32-23(28)30)18-26-12-10-24(11-13-26)7-4-6-22(29)31-3/h20-21H,4-19H2,1-3H3.
What are the key properties of methyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
methyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate has a molecular weight of 453.63 g/mol, XLogP of 0.79, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 19071030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).