[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate

C20H20N2O7 — CID 176626236

IUPAC[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate
SMILESO=C(OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)C1CCCOC1
InChIInChI=1S/C20H20N2O7/c23-16-8-7-15(22-17(24)13-5-1-2-6-14(13)18(22)25)19(26)21(16)11-29-20(27)12-4-3-9-28-10-12/h1-2,5-6,12,15H,3-4,7-11H2
InChIKeyQHVCZJIHXRFDBW-UHFFFAOYSA-N
MW400.39 g/mol
LogP0.73
Rot. Bonds4

About [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate

[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate (PubChem CID 176626236) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate
PubChem CID176626236
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate
SMILESO=C(OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)C1CCCOC1
InChIInChI=1S/C20H20N2O7/c23-16-8-7-15(22-17(24)13-5-1-2-6-14(13)18(22)25)19(26)21(16)11-29-20(27)12-4-3-9-28-10-12/h1-2,5-6,12,15H,3-4,7-11H2
InChIKeyQHVCZJIHXRFDBW-UHFFFAOYSA-N
XLogP0.73
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride
CID 68707491
2-[1-(methoxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 11289629
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)propanoate
CID 141276654
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate
CID 141276609
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(ethylamino)propanoate
CID 70179441
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(diethylamino)propanoate
CID 141276601
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate
CID 141276668
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyrimidine-4-carboxylate
CID 141276656
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-piperidin-1-ylbutanoylamino)propanoate
CID 141276642
4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 69458289
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl piperidine-1-carbodithioate
CID 44588398
2-[2,6-dioxo-1-(2-phenylethyl)piperidin-3-yl]isoindole-1,3-dione
CID 11417136

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate (CID 176626236) is [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate is O=C(OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)C1CCCOC1.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate?
The InChIKey is QHVCZJIHXRFDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7/c23-16-8-7-15(22-17(24)13-5-1-2-6-14(13)18(22)25)19(26)21(16)11-29-20(27)12-4-3-9-28-10-12/h1-2,5-6,12,15H,3-4,7-11H2.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate?
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate is sourced from PubChem (CID 176626236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).