[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate

C25H27N3O5 — CID 4783780

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2C1=O
InChIInChI=1S/C25H27N3O5/c1-2-3-11-28-23(30)20-10-9-18(16-21(20)24(28)31)25(32)33-17-22(29)27-14-12-26(13-15-27)19-7-5-4-6-8-19/h4-10,16H,2-3,11-15,17H2,1H3
InChIKeyNVKQPAGKYTXEAI-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.59
Rot. Bonds7

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4783780) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID4783780
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2C1=O
InChIInChI=1S/C25H27N3O5/c1-2-3-11-28-23(30)20-10-9-18(16-21(20)24(28)31)25(32)33-17-22(29)27-14-12-26(13-15-27)19-7-5-4-6-8-19/h4-10,16H,2-3,11-15,17H2,1H3
InChIKeyNVKQPAGKYTXEAI-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 4783780) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2C1=O.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is NVKQPAGKYTXEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-2-3-11-28-23(30)20-10-9-18(16-21(20)24(28)31)25(32)33-17-22(29)27-14-12-26(13-15-27)19-7-5-4-6-8-19/h4-10,16H,2-3,11-15,17H2,1H3.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 2.59, 7 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] 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4783780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).