2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione

C21H20N6O5 — CID 167826196

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(-c4cn(C5CCCCNC5=O)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H20N6O5/c28-17-7-6-16(19(30)23-17)27-20(31)12-5-4-11(9-13(12)21(27)32)14-10-26(25-24-14)15-3-1-2-8-22-18(15)29/h4-5,9-10,15-16H,1-3,6-8H2,(H,22,29)(H,23,28,30)
InChIKeyGKVIHVNFNVPAEO-UHFFFAOYSA-N
MW436.43 g/mol
LogP0.19
Rot. Bonds3

About 2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione (PubChem CID 167826196) has the molecular formula C21H20N6O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione
PubChem CID167826196
Molecular FormulaC21H20N6O5
Molecular Weight436.43 g/mol
Exact Mass436.15
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(-c4cn(C5CCCCNC5=O)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H20N6O5/c28-17-7-6-16(19(30)23-17)27-20(31)12-5-4-11(9-13(12)21(27)32)14-10-26(25-24-14)15-3-1-2-8-22-18(15)29/h4-5,9-10,15-16H,1-3,6-8H2,(H,22,29)(H,23,28,30)
InChIKeyGKVIHVNFNVPAEO-UHFFFAOYSA-N
XLogP0.19
TPSA143.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide
CID 167956148
5-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167954513
2-(2,6-dioxopiperidin-3-yl)-5-nitrosoisoindole-1,3-dione
CID 163290580
3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione
CID 132542942
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione
CID 153385124
2-(2,6-dioxopiperidin-3-yl)-5-methylisoindole-1,3-dione;ethane
CID 142365131
5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 150341091
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione (CID 167826196) is 2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(-c4cn(C5CCCCNC5=O)nn4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione?
The InChIKey is GKVIHVNFNVPAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O5/c28-17-7-6-16(19(30)23-17)27-20(31)12-5-4-11(9-13(12)21(27)32)14-10-26(25-24-14)15-3-1-2-8-22-18(15)29/h4-5,9-10,15-16H,1-3,6-8H2,(H,22,29)(H,23,28,30).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione has a molecular weight of 436.43 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 167826196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).