5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C20H22N4O5 — CID 167723499

IUPAC5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CN(C4CNC4)C4COC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C20H22N4O5/c25-17-4-3-16(18(26)22-17)24-19(27)14-2-1-11(5-15(14)20(24)28)8-23(12-6-21-7-12)13-9-29-10-13/h1-2,5,12-13,16,21H,3-4,6-10H2,(H,22,25,26)
InChIKeyMGKRLXYVSYSREM-UHFFFAOYSA-N
MW398.42 g/mol
LogP-0.74
Rot. Bonds5

About 5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167723499) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167723499
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CN(C4CNC4)C4COC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C20H22N4O5/c25-17-4-3-16(18(26)22-17)24-19(27)14-2-1-11(5-15(14)20(24)28)8-23(12-6-21-7-12)13-9-29-10-13/h1-2,5,12-13,16,21H,3-4,6-10H2,(H,22,25,26)
InChIKeyMGKRLXYVSYSREM-UHFFFAOYSA-N
XLogP-0.74
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-0.74
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

5-[[2-(azetidin-3-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724564
5-[[benzyl(piperidin-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167717593
5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167717770
3-[5-[[azetidin-3-yl(cyclopropyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716963
4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726770
5-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163540718
3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740093
5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167718447
5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739552
2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione
CID 167736911
5-[[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716886
5-[[[1-(aminomethyl)cyclopropyl]methyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739389

Frequently Asked Questions

What is the IUPAC name of 5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167723499) is 5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CN(C4CNC4)C4COC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is MGKRLXYVSYSREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c25-17-4-3-16(18(26)22-17)24-19(27)14-2-1-11(5-15(14)20(24)28)8-23(12-6-21-7-12)13-9-29-10-13/h1-2,5,12-13,16,21H,3-4,6-10H2,(H,22,25,26).
What are the key properties of 5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 398.42 g/mol, XLogP of -0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167723499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).