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

C22H41N5O4 — CID 19071062

IUPACmethyl 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(CC2CN(CCCN3CCN(C(C)C)CC3)C(=O)O2)CC1
InChIInChI=1S/C22H41N5O4/c1-19(2)26-15-13-23(14-16-26)6-4-7-27-18-20(31-22(27)29)17-25-11-9-24(10-12-25)8-5-21(28)30-3/h19-20H,4-18H2,1-3H3
InChIKeyOHBBUFBWBOXBAL-UHFFFAOYSA-N
MW439.60 g/mol
LogP0.40
Rot. Bonds10

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

methyl 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 19071062) has the molecular formula C22H41N5O4 and a molecular weight of 439.60 g/mol. Its IUPAC name is methyl 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
PubChem CID19071062
Molecular FormulaC22H41N5O4
Molecular Weight439.60 g/mol
Exact Mass439.32
IUPAC Namemethyl 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(CC2CN(CCCN3CCN(C(C)C)CC3)C(=O)O2)CC1
InChIInChI=1S/C22H41N5O4/c1-19(2)26-15-13-23(14-16-26)6-4-7-27-18-20(31-22(27)29)17-25-11-9-24(10-12-25)8-5-21(28)30-3/h19-20H,4-18H2,1-3H3
InChIKeyOHBBUFBWBOXBAL-UHFFFAOYSA-N
XLogP0.40
TPSA68.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The IUPAC name of 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) is methyl 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is COC(=O)CCN1CCN(CC2CN(CCCN3CCN(C(C)C)CC3)C(=O)O2)CC1.
What is the InChIKey of methyl 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The InChIKey is OHBBUFBWBOXBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O4/c1-19(2)26-15-13-23(14-16-26)6-4-7-27-18-20(31-22(27)29)17-25-11-9-24(10-12-25)8-5-21(28)30-3/h19-20H,4-18H2,1-3H3.
What are the key properties of methyl 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
methyl 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate has a molecular weight of 439.60 g/mol, XLogP of 0.40, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 19071062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).