2-(2,6-dioxopiperidin-3-yl)-5-(3-isocyano-3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione

C21H22N6O4 — CID 166045845

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-(3-isocyano-3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione
SMILES[C-]#[N+]C1(N2CCNCC2)CN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H22N6O4/c1-22-21(26-8-6-23-7-9-26)11-25(12-21)13-2-3-14-15(10-13)20(31)27(19(14)30)16-4-5-17(28)24-18(16)29/h2-3,10,16,23H,4-9,11-12H2,(H,24,28,29)
InChIKeyZUEWQYQRRNNLMW-UHFFFAOYSA-N
MW422.45 g/mol
LogP-0.57
Rot. Bonds3

About 2-(2,6-dioxopiperidin-3-yl)-5-(3-isocyano-3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-(3-isocyano-3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione (PubChem CID 166045845) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-(3-isocyano-3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-(3-isocyano-3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione
PubChem CID166045845
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-(3-isocyano-3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione
SMILES[C-]#[N+]C1(N2CCNCC2)CN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H22N6O4/c1-22-21(26-8-6-23-7-9-26)11-25(12-21)13-2-3-14-15(10-13)20(31)27(19(14)30)16-4-5-17(28)24-18(16)29/h2-3,10,16,23H,4-9,11-12H2,(H,24,28,29)
InChIKeyZUEWQYQRRNNLMW-UHFFFAOYSA-N
XLogP-0.57
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 134413720
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
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-piperazin-1-ylisoindole-1,3-dione;ethane;prop-1-ene
CID 142368742
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 165136867
5-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 171705610
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-[4-[[4-(piperidin-4-ylmethyl)phenyl]methyl]piperidin-1-yl]isoindole-1,3-dione
CID 165137740
5-(3,3-dimethylpiperidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175659776
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile
CID 175765867
2-(2,6-dioxopiperidin-3-yl)-5-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]isoindole-1,3-dione
CID 167091176

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-(3-isocyano-3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-(3-isocyano-3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione (CID 166045845) is 2-(2,6-dioxopiperidin-3-yl)-5-(3-isocyano-3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-(3-isocyano-3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-(3-isocyano-3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione is [C-]#[N+]C1(N2CCNCC2)CN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-(3-isocyano-3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione?
The InChIKey is ZUEWQYQRRNNLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-22-21(26-8-6-23-7-9-26)11-25(12-21)13-2-3-14-15(10-13)20(31)27(19(14)30)16-4-5-17(28)24-18(16)29/h2-3,10,16,23H,4-9,11-12H2,(H,24,28,29).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-(3-isocyano-3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-(3-isocyano-3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione has a molecular weight of 422.45 g/mol, XLogP of -0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-(3-isocyano-3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 166045845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).