2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione

C21H25N5O4 — CID 167720853

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CN4CC(N5CCNCC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H25N5O4/c27-18-4-3-17(19(28)23-18)26-20(29)15-2-1-13(9-16(15)21(26)30)10-24-11-14(12-24)25-7-5-22-6-8-25/h1-2,9,14,17,22H,3-8,10-12H2,(H,23,27,28)
InChIKeyHMMQSOGSPNFVNU-UHFFFAOYSA-N
MW411.46 g/mol
LogP-0.82
Rot. Bonds4

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

2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione (PubChem CID 167720853) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione
PubChem CID167720853
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CN4CC(N5CCNCC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H25N5O4/c27-18-4-3-17(19(28)23-18)26-20(29)15-2-1-13(9-16(15)21(26)30)10-24-11-14(12-24)25-7-5-22-6-8-25/h1-2,9,14,17,22H,3-8,10-12H2,(H,23,27,28)
InChIKeyHMMQSOGSPNFVNU-UHFFFAOYSA-N
XLogP-0.82
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 5-0.82
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

2-(2,6-dioxopiperidin-3-yl)-5-[[3-(piperazin-1-ylmethyl)azetidin-1-yl]methyl]isoindole-1,3-dione
CID 167730880
2-(2,6-dioxopiperidin-3-yl)-5-(imidazolidin-1-ylmethyl)isoindole-1,3-dione
CID 167715877
5-[(3-aminoazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733813
2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167724738
5-[(6,6-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724349
2-(2,6-dioxopiperidin-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 168872542
2-(2,6-dioxopiperidin-3-yl)-5-[(7-methyl-1,4-diazepan-1-yl)methyl]isoindole-1,3-dione
CID 167716655
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731647
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-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 165136867
5-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167740032
5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167718446

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione (CID 167720853) is 2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CN4CC(N5CCNCC5)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione?
The InChIKey is HMMQSOGSPNFVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c27-18-4-3-17(19(28)23-18)26-20(29)15-2-1-13(9-16(15)21(26)30)10-24-11-14(12-24)25-7-5-22-6-8-25/h1-2,9,14,17,22H,3-8,10-12H2,(H,23,27,28).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione has a molecular weight of 411.46 g/mol, XLogP of -0.82, 4 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-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 167720853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).