2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C21H19N3O6 — CID 108535195

IUPAC2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)c2cc(O)cc(O)c2)CC1
InChIInChI=1S/C21H19N3O6/c25-14-9-13(10-15(26)11-14)19(28)23-7-5-22(6-8-23)18(27)12-24-20(29)16-3-1-2-4-17(16)21(24)30/h1-4,9-11,25-26H,5-8,12H2
InChIKeyADGFMUVTAAHXJX-UHFFFAOYSA-N
MW409.40 g/mol
LogP0.68
Rot. Bonds3

About 2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 108535195) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID108535195
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)c2cc(O)cc(O)c2)CC1
InChIInChI=1S/C21H19N3O6/c25-14-9-13(10-15(26)11-14)19(28)23-7-5-22(6-8-23)18(27)12-24-20(29)16-3-1-2-4-17(16)21(24)30/h1-4,9-11,25-26H,5-8,12H2
InChIKeyADGFMUVTAAHXJX-UHFFFAOYSA-N
XLogP0.68
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(3-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108535196
2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110365431
2-[2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108546028
2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one
CID 18135913
2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 108534833
1-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 108534758
2-[2-[16-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2829028
4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-N,N-diethylpiperazine-1-carboxamide
CID 108568408
2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
CID 55878650
1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251406
2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108546025
2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108568401

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 108535195) is 2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)c2cc(O)cc(O)c2)CC1.
What is the InChIKey of 2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is ADGFMUVTAAHXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c25-14-9-13(10-15(26)11-14)19(28)23-7-5-22(6-8-23)18(27)12-24-20(29)16-3-1-2-4-17(16)21(24)30/h1-4,9-11,25-26H,5-8,12H2.
What are the key properties of 2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 409.40 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 108535195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).