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

C21H39N5O4 — CID 19071182

IUPACmethyl 2-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(CC2CN(CCCN3CCN(C(C)C)CC3)C(=O)O2)CC1
InChIInChI=1S/C21H39N5O4/c1-18(2)25-13-11-22(12-14-25)5-4-6-26-16-19(30-21(26)28)15-23-7-9-24(10-8-23)17-20(27)29-3/h18-19H,4-17H2,1-3H3
InChIKeyZEIVRJPQSIOWTP-UHFFFAOYSA-N
MW425.57 g/mol
LogP0.01
Rot. Bonds9

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

methyl 2-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (PubChem CID 19071182) has the molecular formula C21H39N5O4 and a molecular weight of 425.57 g/mol. Its IUPAC name is methyl 2-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
PubChem CID19071182
Molecular FormulaC21H39N5O4
Molecular Weight425.57 g/mol
Exact Mass425.30
IUPAC Namemethyl 2-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(CC2CN(CCCN3CCN(C(C)C)CC3)C(=O)O2)CC1
InChIInChI=1S/C21H39N5O4/c1-18(2)25-13-11-22(12-14-25)5-4-6-26-16-19(30-21(26)28)15-23-7-9-24(10-8-23)17-20(27)29-3/h18-19H,4-17H2,1-3H3
InChIKeyZEIVRJPQSIOWTP-UHFFFAOYSA-N
XLogP0.01
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 ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (CID 19071182) is methyl 2-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is COC(=O)CN1CCN(CC2CN(CCCN3CCN(C(C)C)CC3)C(=O)O2)CC1.
What is the InChIKey of methyl 2-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The InChIKey is ZEIVRJPQSIOWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O4/c1-18(2)25-13-11-22(12-14-25)5-4-6-26-16-19(30-21(26)28)15-23-7-9-24(10-8-23)17-20(27)29-3/h18-19H,4-17H2,1-3H3.
What are the key properties of methyl 2-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
methyl 2-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 425.57 g/mol, XLogP of 0.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 19071182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).