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

C25H45N5O4 — CID 19071198

IUPACmethyl 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(CC2CN(CCCCN3CCN(C4CCCCC4)CC3)C(=O)O2)CC1
InChIInChI=1S/C25H45N5O4/c1-33-24(31)21-28-13-11-27(12-14-28)19-23-20-30(25(32)34-23)10-6-5-9-26-15-17-29(18-16-26)22-7-3-2-4-8-22/h22-23H,2-21H2,1H3
InChIKeyAMTCIBALQYQGFV-UHFFFAOYSA-N
MW479.67 g/mol
LogP1.33
Rot. Bonds10

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

methyl 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (PubChem CID 19071198) has the molecular formula C25H45N5O4 and a molecular weight of 479.67 g/mol. Its IUPAC name is methyl 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
PubChem CID19071198
Molecular FormulaC25H45N5O4
Molecular Weight479.67 g/mol
Exact Mass479.35
IUPAC Namemethyl 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(CC2CN(CCCCN3CCN(C4CCCCC4)CC3)C(=O)O2)CC1
InChIInChI=1S/C25H45N5O4/c1-33-24(31)21-28-13-11-27(12-14-28)19-23-20-30(25(32)34-23)10-6-5-9-26-15-17-29(18-16-26)22-7-3-2-4-8-22/h22-23H,2-21H2,1H3
InChIKeyAMTCIBALQYQGFV-UHFFFAOYSA-N
XLogP1.33
TPSA68.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (CID 19071198) is methyl 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is COC(=O)CN1CCN(CC2CN(CCCCN3CCN(C4CCCCC4)CC3)C(=O)O2)CC1.
What is the InChIKey of methyl 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The InChIKey is AMTCIBALQYQGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N5O4/c1-33-24(31)21-28-13-11-27(12-14-28)19-23-20-30(25(32)34-23)10-6-5-9-26-15-17-29(18-16-26)22-7-3-2-4-8-22/h22-23H,2-21H2,1H3.
What are the key properties of methyl 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
methyl 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 479.67 g/mol, XLogP of 1.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 19071198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).