[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C23H23N3O5 — CID 40551967

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)N1CCN(c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23N3O5/c1-16(26-21(28)18-9-5-6-10-19(18)22(26)29)23(30)31-15-20(27)25-13-11-24(12-14-25)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3/t16-/m0/s1
InChIKeyXKIRFJRGNKWULN-INIZCTEOSA-N
MW421.45 g/mol
LogP1.56
Rot. Bonds5

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 40551967) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID40551967
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)N1CCN(c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23N3O5/c1-16(26-21(28)18-9-5-6-10-19(18)22(26)29)23(30)31-15-20(27)25-13-11-24(12-14-25)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3/t16-/m0/s1
InChIKeyXKIRFJRGNKWULN-INIZCTEOSA-N
XLogP1.56
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2360486
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4648818
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2397022
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926753
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926353
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 23798872
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597192
2-[1-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108535005
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8569951
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 40551967) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@@H](C(=O)OCC(=O)N1CCN(c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is XKIRFJRGNKWULN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-16(26-21(28)18-9-5-6-10-19(18)22(26)29)23(30)31-15-20(27)25-13-11-24(12-14-25)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3/t16-/m0/s1.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 421.45 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 40551967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).