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

C24H42N4O4 — CID 19071117

IUPACmethyl 3-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(CC2CN(CCCCC3CCN(C4CC4)CC3)C(=O)O2)CC1
InChIInChI=1S/C24H42N4O4/c1-31-23(29)9-11-25-14-16-26(17-15-25)18-22-19-28(24(30)32-22)10-3-2-4-20-7-12-27(13-8-20)21-5-6-21/h20-22H,2-19H2,1H3
InChIKeySCGIBHUPXNVNOV-UHFFFAOYSA-N
MW450.62 g/mol
LogP2.03
Rot. Bonds11

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

methyl 3-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 19071117) has the molecular formula C24H42N4O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is methyl 3-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
PubChem CID19071117
Molecular FormulaC24H42N4O4
Molecular Weight450.62 g/mol
Exact Mass450.32
IUPAC Namemethyl 3-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(CC2CN(CCCCC3CCN(C4CC4)CC3)C(=O)O2)CC1
InChIInChI=1S/C24H42N4O4/c1-31-23(29)9-11-25-14-16-26(17-15-25)18-22-19-28(24(30)32-22)10-3-2-4-20-7-12-27(13-8-20)21-5-6-21/h20-22H,2-19H2,1H3
InChIKeySCGIBHUPXNVNOV-UHFFFAOYSA-N
XLogP2.03
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 52.03
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

3-(1-BOC-4-piperidyl)-5-[4-(2-methoxycarbonylethyl)piperazino]methyloxazolidin-2-one
CID 15340895
Methyl 2-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071006
Methyl 2-[4-[[3-[3-(1-methylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071015
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
3-[4-[[3-[2-(1-Cyclohexylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071036
Methyl 2-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071037
3-[4-[[2-Oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071077
Methyl 2-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071085
4-[4-[[3-[4-(1-Cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071090
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
3-[4-[[3-[3-(1-Cyclopentylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071122

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (CID 19071117) is methyl 3-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is COC(=O)CCN1CCN(CC2CN(CCCCC3CCN(C4CC4)CC3)C(=O)O2)CC1.
What is the InChIKey of methyl 3-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The InChIKey is SCGIBHUPXNVNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O4/c1-31-23(29)9-11-25-14-16-26(17-15-25)18-22-19-28(24(30)32-22)10-3-2-4-20-7-12-27(13-8-20)21-5-6-21/h20-22H,2-19H2,1H3.
What are the key properties of methyl 3-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
methyl 3-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate has a molecular weight of 450.62 g/mol, XLogP of 2.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-[4-(1-cyclopropylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 19071117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).