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

C21H39N5O4 — CID 67653463

IUPACmethyl 3-[3-[3-(4-ethylpiperazin-1-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate
SMILESCCN1CCN(CCCC2CN(CCC(=O)OC)CCN2C2CN(C)C(=O)O2)CC1
InChIInChI=1S/C21H39N5O4/c1-4-23-10-12-24(13-11-23)8-5-6-18-16-25(9-7-20(27)29-3)14-15-26(18)19-17-22(2)21(28)30-19/h18-19H,4-17H2,1-3H3
InChIKeyHFXRSYOYEXGGHF-UHFFFAOYSA-N
MW425.57 g/mol
LogP0.36
Rot. Bonds9

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

methyl 3-[3-[3-(4-ethylpiperazin-1-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate (PubChem CID 67653463) has the molecular formula C21H39N5O4 and a molecular weight of 425.57 g/mol. Its IUPAC name is methyl 3-[3-[3-(4-ethylpiperazin-1-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[3-(4-ethylpiperazin-1-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate
PubChem CID67653463
Molecular FormulaC21H39N5O4
Molecular Weight425.57 g/mol
Exact Mass425.30
IUPAC Namemethyl 3-[3-[3-(4-ethylpiperazin-1-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate
SMILESCCN1CCN(CCCC2CN(CCC(=O)OC)CCN2C2CN(C)C(=O)O2)CC1
InChIInChI=1S/C21H39N5O4/c1-4-23-10-12-24(13-11-23)8-5-6-18-16-25(9-7-20(27)29-3)14-15-26(18)19-17-22(2)21(28)30-19/h18-19H,4-17H2,1-3H3
InChIKeyHFXRSYOYEXGGHF-UHFFFAOYSA-N
XLogP0.36
TPSA68.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[3-(4-ethylpiperazin-1-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[3-[3-(4-ethylpiperazin-1-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate (CID 67653463) is methyl 3-[3-[3-(4-ethylpiperazin-1-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[3-(4-ethylpiperazin-1-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[3-(4-ethylpiperazin-1-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate is CCN1CCN(CCCC2CN(CCC(=O)OC)CCN2C2CN(C)C(=O)O2)CC1.
What is the InChIKey of methyl 3-[3-[3-(4-ethylpiperazin-1-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate?
The InChIKey is HFXRSYOYEXGGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O4/c1-4-23-10-12-24(13-11-23)8-5-6-18-16-25(9-7-20(27)29-3)14-15-26(18)19-17-22(2)21(28)30-19/h18-19H,4-17H2,1-3H3.
What are the key properties of methyl 3-[3-[3-(4-ethylpiperazin-1-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate?
methyl 3-[3-[3-(4-ethylpiperazin-1-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate has a molecular weight of 425.57 g/mol, XLogP of 0.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[3-(4-ethylpiperazin-1-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate is sourced from PubChem (CID 67653463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).