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

C26H48N4O4 — CID 19071099

IUPACmethyl 4-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCN(CC2CN(CCCCC3CCN(C(C)(C)C)CC3)C(=O)O2)CC1
InChIInChI=1S/C26H48N4O4/c1-26(2,3)30-14-10-22(11-15-30)8-5-6-13-29-21-23(34-25(29)32)20-28-18-16-27(17-19-28)12-7-9-24(31)33-4/h22-23H,5-21H2,1-4H3
InChIKeyWVBYGRRFLNRGSV-UHFFFAOYSA-N
MW480.69 g/mol
LogP3.06
Rot. Bonds11

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

methyl 4-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate (PubChem CID 19071099) has the molecular formula C26H48N4O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is methyl 4-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
PubChem CID19071099
Molecular FormulaC26H48N4O4
Molecular Weight480.69 g/mol
Exact Mass480.37
IUPAC Namemethyl 4-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCN(CC2CN(CCCCC3CCN(C(C)(C)C)CC3)C(=O)O2)CC1
InChIInChI=1S/C26H48N4O4/c1-26(2,3)30-14-10-22(11-15-30)8-5-6-13-29-21-23(34-25(29)32)20-28-18-16-27(17-19-28)12-7-9-24(31)33-4/h22-23H,5-21H2,1-4H3
InChIKeyWVBYGRRFLNRGSV-UHFFFAOYSA-N
XLogP3.06
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.69
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071012
Methyl 2-[4-[[3-[3-(1-methylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071015
Methyl 4-[4-[[3-[3-(4-ethylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071017
2-[4-[[3-[3-(1-Methylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071024
3-[4-[[3-[4-(1-Tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071026
Methyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071030
Methyl 4-[4-[[2-oxo-3-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071034
Methyl 2-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071037
Methyl 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071043
4-[4-[[3-[3-(1-Methylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071047
4-[4-[[2-Oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071059
4-[4-[[3-(1-Methylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071084

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
The IUPAC name of methyl 4-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate (CID 19071099) is methyl 4-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
The canonical SMILES for methyl 4-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate is COC(=O)CCCN1CCN(CC2CN(CCCCC3CCN(C(C)(C)C)CC3)C(=O)O2)CC1.
What is the InChIKey of methyl 4-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
The InChIKey is WVBYGRRFLNRGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N4O4/c1-26(2,3)30-14-10-22(11-15-30)8-5-6-13-29-21-23(34-25(29)32)20-28-18-16-27(17-19-28)12-7-9-24(31)33-4/h22-23H,5-21H2,1-4H3.
What are the key properties of methyl 4-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
methyl 4-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate has a molecular weight of 480.69 g/mol, XLogP of 3.06, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 19071099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).