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

C25H27N3O6 — CID 24980365

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2C1=O
InChIInChI=1S/C25H27N3O6/c1-33-15-5-10-28-23(30)20-9-8-18(16-21(20)24(28)31)25(32)34-17-22(29)27-13-11-26(12-14-27)19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17H2,1H3
InChIKeyBDLWTAXLSYYBCS-UHFFFAOYSA-N
MW465.51 g/mol
LogP1.82
Rot. Bonds8

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

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 24980365) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID24980365
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2C1=O
InChIInChI=1S/C25H27N3O6/c1-33-15-5-10-28-23(30)20-9-8-18(16-21(20)24(28)31)25(32)34-17-22(29)27-13-11-26(12-14-27)19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17H2,1H3
InChIKeyBDLWTAXLSYYBCS-UHFFFAOYSA-N
XLogP1.82
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (CID 24980365) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is COCCCN1C(=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-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is BDLWTAXLSYYBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-33-15-5-10-28-23(30)20-9-8-18(16-21(20)24(28)31)25(32)34-17-22(29)27-13-11-26(12-14-27)19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17H2,1H3.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 1.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 24980365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).