[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate

C25H27N3O5 — CID 26201709

IUPAC[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](OC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H27N3O5/c1-18(23(30)27-15-13-26(14-16-27)17-19-7-3-2-4-8-19)33-22(29)11-12-28-24(31)20-9-5-6-10-21(20)25(28)32/h2-10,18H,11-17H2,1H3/t18-/m0/s1
InChIKeyLHFLFMOKNBVBDT-SFHVURJKSA-N
MW449.51 g/mol
LogP1.95
Rot. Bonds7

About [(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate

[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 26201709) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is [(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID26201709
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](OC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H27N3O5/c1-18(23(30)27-15-13-26(14-16-27)17-19-7-3-2-4-8-19)33-22(29)11-12-28-24(31)20-9-5-6-10-21(20)25(28)32/h2-10,18H,11-17H2,1H3/t18-/m0/s1
InChIKeyLHFLFMOKNBVBDT-SFHVURJKSA-N
XLogP1.95
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 55355067
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 4833570
2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 4216596
2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 3365710
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55475903
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoate
CID 55476261
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 16569616
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55475100
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 17200498
(2R)-1-(4-benzylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92679201
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 3560360

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 26201709) is [(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate is C[C@H](OC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is LHFLFMOKNBVBDT-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-18(23(30)27-15-13-26(14-16-27)17-19-7-3-2-4-8-19)33-22(29)11-12-28-24(31)20-9-5-6-10-21(20)25(28)32/h2-10,18H,11-17H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 449.51 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 26201709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).