3-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methyl]piperazin-1-yl]azetidine-3-carbonitrile

C22H26N6O3 — CID 167724876

IUPAC3-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methyl]piperazin-1-yl]azetidine-3-carbonitrile
SMILESN#CC1(N2CCN(Cc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4)CC2)CNC1
InChIInChI=1S/C22H26N6O3/c23-12-22(13-24-14-22)27-8-6-26(7-9-27)10-15-2-1-3-16-11-28(21(31)19(15)16)17-4-5-18(29)25-20(17)30/h1-3,17,24H,4-11,13-14H2,(H,25,29,30)
InChIKeyZLSAWTBAOSHNMM-UHFFFAOYSA-N
MW422.49 g/mol
LogP-0.57
Rot. Bonds4

About 3-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methyl]piperazin-1-yl]azetidine-3-carbonitrile

3-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methyl]piperazin-1-yl]azetidine-3-carbonitrile (PubChem CID 167724876) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methyl]piperazin-1-yl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name3-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methyl]piperazin-1-yl]azetidine-3-carbonitrile
PubChem CID167724876
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name3-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methyl]piperazin-1-yl]azetidine-3-carbonitrile
SMILESN#CC1(N2CCN(Cc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4)CC2)CNC1
InChIInChI=1S/C22H26N6O3/c23-12-22(13-24-14-22)27-8-6-26(7-9-27)10-15-2-1-3-16-11-28(21(31)19(15)16)17-4-5-18(29)25-20(17)30/h1-3,17,24H,4-11,13-14H2,(H,25,29,30)
InChIKeyZLSAWTBAOSHNMM-UHFFFAOYSA-N
XLogP-0.57
TPSA108.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735565
3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738881
3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729264
3-[3-oxo-4-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740666
3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731550
3-[3-oxo-4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728014
3-[4-[[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741102
3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714964
3-[4-[[4-(methylamino)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721242
3-[4-[(5-azaspiro[2.3]hexan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716755
3-[4-[[3-(methylamino)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732410
3-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728566

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methyl]piperazin-1-yl]azetidine-3-carbonitrile?
The IUPAC name of 3-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methyl]piperazin-1-yl]azetidine-3-carbonitrile (CID 167724876) is 3-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methyl]piperazin-1-yl]azetidine-3-carbonitrile.
What is the SMILES notation for 3-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methyl]piperazin-1-yl]azetidine-3-carbonitrile?
The canonical SMILES for 3-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methyl]piperazin-1-yl]azetidine-3-carbonitrile is N#CC1(N2CCN(Cc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4)CC2)CNC1.
What is the InChIKey of 3-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methyl]piperazin-1-yl]azetidine-3-carbonitrile?
The InChIKey is ZLSAWTBAOSHNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c23-12-22(13-24-14-22)27-8-6-26(7-9-27)10-15-2-1-3-16-11-28(21(31)19(15)16)17-4-5-18(29)25-20(17)30/h1-3,17,24H,4-11,13-14H2,(H,25,29,30).
What are the key properties of 3-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methyl]piperazin-1-yl]azetidine-3-carbonitrile?
3-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methyl]piperazin-1-yl]azetidine-3-carbonitrile has a molecular weight of 422.49 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methyl]piperazin-1-yl]azetidine-3-carbonitrile is sourced from PubChem (CID 167724876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).