2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione

C17H19N3O4 — CID 156686292

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione
SMILES[3H]CCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C17H19N3O4/c1-2-3-9-18-11-6-4-5-10-14(11)17(24)20(16(10)23)12-7-8-13(21)19-15(12)22/h4-6,12,18H,2-3,7-9H2,1H3,(H,19,21,22)/i1T
InChIKeyAXRKIWNKWMELRL-CNRUNOGKSA-N
MW331.36 g/mol
LogP1.30
Rot. Bonds6

About 2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione (PubChem CID 156686292) has the molecular formula C17H19N3O4 and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione
PubChem CID156686292
Molecular FormulaC17H19N3O4
Molecular Weight331.36 g/mol
Exact Mass331.15
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione
SMILES[3H]CCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C17H19N3O4/c1-2-3-9-18-11-6-4-5-10-14(11)17(24)20(16(10)23)12-7-8-13(21)19-15(12)22/h4-6,12,18H,2-3,7-9H2,1H3,(H,19,21,22)/i1T
InChIKeyAXRKIWNKWMELRL-CNRUNOGKSA-N
XLogP1.30
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-[2-(2-tritioethoxy)ethylamino]isoindole-1,3-dione
CID 156686294
4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanal;methanol
CID 168902985
2-(2,6-dioxopiperidin-3-yl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 138534322
4-[3-(diethylamino)propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168941433
4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 139211247
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decylcarbamic acid
CID 155011882
N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-N-methylformamide
CID 171072825
2-(2,6-dioxopiperidin-3-yl)-4-(6-oxoheptylamino)isoindole-1,3-dione;ethane
CID 170704031
16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexadecanamide
CID 171853695
2-(2,6-dioxopiperidin-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]isoindole-1,3-dione
CID 171726342
tert-butyl N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]carbamate
CID 138467204
4-[7-(cyclohexylamino)heptylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156788817

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione (CID 156686292) is 2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione is [3H]CCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione?
The InChIKey is AXRKIWNKWMELRL-CNRUNOGKSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-2-3-9-18-11-6-4-5-10-14(11)17(24)20(16(10)23)12-7-8-13(21)19-15(12)22/h4-6,12,18H,2-3,7-9H2,1H3,(H,19,21,22)/i1T.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione has a molecular weight of 331.36 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione is sourced from PubChem (CID 156686292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).