5-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C23H28N4O4 — CID 176841828

IUPAC5-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(C)(C)N1CC2CCC1CN2c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H28N4O4/c1-23(2,3)26-12-14-4-5-15(26)11-25(14)13-6-7-16-17(10-13)22(31)27(21(16)30)18-8-9-19(28)24-20(18)29/h6-7,10,14-15,18H,4-5,8-9,11-12H2,1-3H3,(H,24,28,29)
InChIKeyCAQKMEONYCKIGD-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.54
Rot. Bonds2

About 5-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 176841828) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 5-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID176841828
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name5-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(C)(C)N1CC2CCC1CN2c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H28N4O4/c1-23(2,3)26-12-14-4-5-15(26)11-25(14)13-6-7-16-17(10-13)22(31)27(21(16)30)18-8-9-19(28)24-20(18)29/h6-7,10,14-15,18H,4-5,8-9,11-12H2,1-3H3,(H,24,28,29)
InChIKeyCAQKMEONYCKIGD-UHFFFAOYSA-N
XLogP1.54
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841770
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
2-(2,6-dioxopiperidin-3-yl)-5-[5-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione
CID 170784474
2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione;ethane
CID 156709609
2-(2,6-dioxopiperidin-3-yl)-5-(4-methylpiperazin-1-yl)isoindole-1,3-dione;ethane
CID 171786631
2-(2,6-dioxopiperidin-3-yl)-5-(3-iodopyrrolidin-1-yl)isoindole-1,3-dione
CID 155177559
2-(2,6-dioxopiperidin-3-yl)-5-methylisoindole-1,3-dione;ethane
CID 142365131
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 134413720
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile
CID 175765867
3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841417
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587

Frequently Asked Questions

What is the IUPAC name of 5-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 176841828) is 5-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(C)(C)N1CC2CCC1CN2c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 5-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is CAQKMEONYCKIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-23(2,3)26-12-14-4-5-15(26)11-25(14)13-6-7-16-17(10-13)22(31)27(21(16)30)18-8-9-19(28)24-20(18)29/h6-7,10,14-15,18H,4-5,8-9,11-12H2,1-3H3,(H,24,28,29).
What are the key properties of 5-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 424.50 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 176841828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).