diethyl 2-[4-[[3-[(1-ethylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate

C24H42N4O6 — CID 22378428

IUPACdiethyl 2-[4-[[3-[(1-ethylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)N1CCN(CC2CN(CC3CCN(CC)CC3)C(=O)O2)CC1
InChIInChI=1S/C24H42N4O6/c1-4-25-9-7-19(8-10-25)16-28-18-20(34-24(28)31)17-26-11-13-27(14-12-26)21(23(30)33-6-3)15-22(29)32-5-2/h19-21H,4-18H2,1-3H3
InChIKeyBNFOEHXKRGFTMX-UHFFFAOYSA-N
MW482.62 g/mol
LogP1.04
Rot. Bonds11

About diethyl 2-[4-[[3-[(1-ethylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate

diethyl 2-[4-[[3-[(1-ethylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate (PubChem CID 22378428) has the molecular formula C24H42N4O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is diethyl 2-[4-[[3-[(1-ethylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate.

Molecular Properties

Compound Namediethyl 2-[4-[[3-[(1-ethylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate
PubChem CID22378428
Molecular FormulaC24H42N4O6
Molecular Weight482.62 g/mol
Exact Mass482.31
IUPAC Namediethyl 2-[4-[[3-[(1-ethylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)N1CCN(CC2CN(CC3CCN(CC)CC3)C(=O)O2)CC1
InChIInChI=1S/C24H42N4O6/c1-4-25-9-7-19(8-10-25)16-28-18-20(34-24(28)31)17-26-11-13-27(14-12-26)21(23(30)33-6-3)15-22(29)32-5-2/h19-21H,4-18H2,1-3H3
InChIKeyBNFOEHXKRGFTMX-UHFFFAOYSA-N
XLogP1.04
TPSA91.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-[[3-[(1-ethylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?
The IUPAC name of diethyl 2-[4-[[3-[(1-ethylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate (CID 22378428) is diethyl 2-[4-[[3-[(1-ethylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate.
What is the SMILES notation for diethyl 2-[4-[[3-[(1-ethylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?
The canonical SMILES for diethyl 2-[4-[[3-[(1-ethylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate is CCOC(=O)CC(C(=O)OCC)N1CCN(CC2CN(CC3CCN(CC)CC3)C(=O)O2)CC1.
What is the InChIKey of diethyl 2-[4-[[3-[(1-ethylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?
The InChIKey is BNFOEHXKRGFTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O6/c1-4-25-9-7-19(8-10-25)16-28-18-20(34-24(28)31)17-26-11-13-27(14-12-26)21(23(30)33-6-3)15-22(29)32-5-2/h19-21H,4-18H2,1-3H3.
What are the key properties of diethyl 2-[4-[[3-[(1-ethylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?
diethyl 2-[4-[[3-[(1-ethylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate has a molecular weight of 482.62 g/mol, XLogP of 1.04, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-[[3-[(1-ethylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate is sourced from PubChem (CID 22378428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).