methyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate

C25H38N4O4 — CID 19071285

IUPACmethyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCN(CC2CN(C3CCN(Cc4ccccc4)CC3)C(=O)O2)CC1
InChIInChI=1S/C25H38N4O4/c1-32-24(30)8-5-11-26-14-16-28(17-15-26)19-23-20-29(25(31)33-23)22-9-12-27(13-10-22)18-21-6-3-2-4-7-21/h2-4,6-7,22-23H,5,8-20H2,1H3
InChIKeyMCEHGHJLRMABST-UHFFFAOYSA-N
MW458.60 g/mol
LogP2.04
Rot. Bonds9

About methyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate

methyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate (PubChem CID 19071285) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is methyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
PubChem CID19071285
Molecular FormulaC25H38N4O4
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Namemethyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCN(CC2CN(C3CCN(Cc4ccccc4)CC3)C(=O)O2)CC1
InChIInChI=1S/C25H38N4O4/c1-32-24(30)8-5-11-26-14-16-28(17-15-26)19-23-20-29(25(31)33-23)22-9-12-27(13-10-22)18-21-6-3-2-4-7-21/h2-4,6-7,22-23H,5,8-20H2,1H3
InChIKeyMCEHGHJLRMABST-UHFFFAOYSA-N
XLogP2.04
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
The IUPAC name of methyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate (CID 19071285) is methyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
The canonical SMILES for methyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate is COC(=O)CCCN1CCN(CC2CN(C3CCN(Cc4ccccc4)CC3)C(=O)O2)CC1.
What is the InChIKey of methyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
The InChIKey is MCEHGHJLRMABST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-32-24(30)8-5-11-26-14-16-28(17-15-26)19-23-20-29(25(31)33-23)22-9-12-27(13-10-22)18-21-6-3-2-4-7-21/h2-4,6-7,22-23H,5,8-20H2,1H3.
What are the key properties of methyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
methyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate has a molecular weight of 458.60 g/mol, XLogP of 2.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 19071285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).