(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

C23H30N4O3 — CID 176841770

IUPAC(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
SMILESCC(C)(C)N1CC2CCC1CN2c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H30N4O3/c1-23(2,3)27-13-16-4-5-17(27)12-25(16)15-6-7-18-14(10-15)11-26(22(18)30)19-8-9-20(28)24-21(19)29/h6-7,10,16-17,19H,4-5,8-9,11-13H2,1-3H3,(H,24,28,29)/t16?,17?,19-/m0/s1
InChIKeyJOCIUZURGQLBRZ-TVPLGVNVSA-N
MW410.52 g/mol
LogP1.90
Rot. Bonds2

About (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

(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 (PubChem CID 176841770) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176841770
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name(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
SMILESCC(C)(C)N1CC2CCC1CN2c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H30N4O3/c1-23(2,3)27-13-16-4-5-17(27)12-25(16)15-6-7-18-14(10-15)11-26(22(18)30)19-8-9-20(28)24-21(19)29/h6-7,10,16-17,19H,4-5,8-9,11-13H2,1-3H3,(H,24,28,29)/t16?,17?,19-/m0/s1
InChIKeyJOCIUZURGQLBRZ-TVPLGVNVSA-N
XLogP1.90
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
(3R)-3-[6-(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841649
(3S)-3-[6-(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841863
(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841784
3-[6-(3-cyclopropyl-2-oxoimidazolidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170628831
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162504374
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]isoindole-1,3-dione
CID 170628916
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
tert-butyl (2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 134579791

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)N1CC2CCC1CN2c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O.
What is the InChIKey of (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?
The InChIKey is JOCIUZURGQLBRZ-TVPLGVNVSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-23(2,3)27-13-16-4-5-17(27)12-25(16)15-6-7-18-14(10-15)11-26(22(18)30)19-8-9-20(28)24-21(19)29/h6-7,10,16-17,19H,4-5,8-9,11-13H2,1-3H3,(H,24,28,29)/t16?,17?,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.52 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176841770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).