(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

C22H28N4O3 — CID 176841863

IUPAC(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
SMILESCC(C)(C)N1CC2CC(C1)N2c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H28N4O3/c1-22(2,3)24-11-15-9-16(12-24)26(15)14-4-5-17-13(8-14)10-25(21(17)29)18-6-7-19(27)23-20(18)28/h4-5,8,15-16,18H,6-7,9-12H2,1-3H3,(H,23,27,28)/t15?,16?,18-/m0/s1
InChIKeyIPANZCPPMUSIET-HTWSVDAQSA-N
MW396.49 g/mol
LogP1.51
Rot. Bonds2

About (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

(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 (PubChem CID 176841863) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176841863
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(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
SMILESCC(C)(C)N1CC2CC(C1)N2c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H28N4O3/c1-22(2,3)24-11-15-9-16(12-24)26(15)14-4-5-17-13(8-14)10-25(21(17)29)18-6-7-19(27)23-20(18)28/h4-5,8,15-16,18H,6-7,9-12H2,1-3H3,(H,23,27,28)/t15?,16?,18-/m0/s1
InChIKeyIPANZCPPMUSIET-HTWSVDAQSA-N
XLogP1.51
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841784
(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
(3R)-3-[6-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841487
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
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-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-[6-(3-cyclopropyl-2-oxoimidazolidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170628831
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
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)N1CC2CC(C1)N2c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O.
What is the InChIKey of (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?
The InChIKey is IPANZCPPMUSIET-HTWSVDAQSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-22(2,3)24-11-15-9-16(12-24)26(15)14-4-5-17-13(8-14)10-25(21(17)29)18-6-7-19(27)23-20(18)28/h4-5,8,15-16,18H,6-7,9-12H2,1-3H3,(H,23,27,28)/t15?,16?,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.49 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176841863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).