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

C22H41N5O4 — CID 67652959

IUPACmethyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C2CN(C)C(=O)O2)C(CCCN2CCN(C(C)C)CC2)C1
InChIInChI=1S/C22H41N5O4/c1-18(2)26-13-10-24(11-14-26)8-5-6-19-16-25(9-7-21(28)30-4)12-15-27(19)20-17-23(3)22(29)31-20/h18-20H,5-17H2,1-4H3
InChIKeyVHCJMEVBYQBJFK-UHFFFAOYSA-N
MW439.60 g/mol
LogP0.75
Rot. Bonds9

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

methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazin-1-yl]propanoate (PubChem CID 67652959) has the molecular formula C22H41N5O4 and a molecular weight of 439.60 g/mol. Its IUPAC name is methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazin-1-yl]propanoate
PubChem CID67652959
Molecular FormulaC22H41N5O4
Molecular Weight439.60 g/mol
Exact Mass439.32
IUPAC Namemethyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C2CN(C)C(=O)O2)C(CCCN2CCN(C(C)C)CC2)C1
InChIInChI=1S/C22H41N5O4/c1-18(2)26-13-10-24(11-14-26)8-5-6-19-16-25(9-7-21(28)30-4)12-15-27(19)20-17-23(3)22(29)31-20/h18-20H,5-17H2,1-4H3
InChIKeyVHCJMEVBYQBJFK-UHFFFAOYSA-N
XLogP0.75
TPSA68.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

Ethyl 4-{1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}-1-piperazinecarboxylate
CID 45190419
3-(1-BOC-4-piperidyl)-5-[4-(2-methoxycarbonylethyl)piperazino]methyloxazolidin-2-one
CID 15340895
3-(1-BOC-4-piperidyl)-5-[4-(methoxycarbonylmethyl)piperazino]methyloxazolidin-2-one
CID 15340897
Methyl 3-[4-[(2-oxo-3-piperidin-4-yl-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]propanoate
CID 15340898
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
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
3-[4-[[2-Oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071077
Methyl 3-[4-[[3-[3-(4-ethylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 19071097
Methyl 2-[4-[[3-(1-methylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071098
Methyl 4-[4-[[3-(1-methylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071121

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazin-1-yl]propanoate (CID 67652959) is methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazin-1-yl]propanoate is COC(=O)CCN1CCN(C2CN(C)C(=O)O2)C(CCCN2CCN(C(C)C)CC2)C1.
What is the InChIKey of methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazin-1-yl]propanoate?
The InChIKey is VHCJMEVBYQBJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O4/c1-18(2)26-13-10-24(11-14-26)8-5-6-19-16-25(9-7-21(28)30-4)12-15-27(19)20-17-23(3)22(29)31-20/h18-20H,5-17H2,1-4H3.
What are the key properties of methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazin-1-yl]propanoate?
methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazin-1-yl]propanoate has a molecular weight of 439.60 g/mol, XLogP of 0.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 67652959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).