methyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate

C21H28N4O7 — CID 167470994

IUPACmethyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate
SMILESCOC(=O)COC1C[N+]([O-])(CCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3O)C1
InChIInChI=1S/C21H28N4O7/c1-31-19(27)12-32-13-10-25(30,11-13)8-7-22-16-4-2-3-14-15(16)9-24(21(14)29)17-5-6-18(26)23-20(17)28/h2-4,13,17,21-22,29H,5-12H2,1H3,(H,23,26,28)
InChIKeyGJLQDWHCRKSSAP-UHFFFAOYSA-N
MW448.48 g/mol
LogP-0.40
Rot. Bonds8

About methyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate

methyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate (PubChem CID 167470994) has the molecular formula C21H28N4O7 and a molecular weight of 448.48 g/mol. Its IUPAC name is methyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate
PubChem CID167470994
Molecular FormulaC21H28N4O7
Molecular Weight448.48 g/mol
Exact Mass448.20
IUPAC Namemethyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate
SMILESCOC(=O)COC1C[N+]([O-])(CCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3O)C1
InChIInChI=1S/C21H28N4O7/c1-31-19(27)12-32-13-10-25(30,11-13)8-7-22-16-4-2-3-14-15(16)9-24(21(14)29)17-5-6-18(26)23-20(17)28/h2-4,13,17,21-22,29H,5-12H2,1H3,(H,23,26,28)
InChIKeyGJLQDWHCRKSSAP-UHFFFAOYSA-N
XLogP-0.40
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate with MolForge

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Related Compounds

3-[1-hydroxy-4-(2-hydroxyethylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170143097
tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-methyl-1,3-dihydroisoindol-4-yl]amino]acetate
CID 146244196
3-[4-[(4-chlorophenyl)methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 163697364
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate
CID 162432113
3-[4-[2-(methylamino)ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175697338
N-[11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxoundecyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 147975273
N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-5-yl]amino]octyl]acetamide
CID 175828828
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 176674099
tert-butyl 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 172555990
tert-butyl N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 138627254
(3S)-3-[3-(aminomethyl)-6-hydroxy-4,6-dihydrothieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione
CID 138740058

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate?
The IUPAC name of methyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate (CID 167470994) is methyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate.
What is the SMILES notation for methyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate?
The canonical SMILES for methyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate is COC(=O)COC1C[N+]([O-])(CCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3O)C1.
What is the InChIKey of methyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate?
The InChIKey is GJLQDWHCRKSSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O7/c1-31-19(27)12-32-13-10-25(30,11-13)8-7-22-16-4-2-3-14-15(16)9-24(21(14)29)17-5-6-18(26)23-20(17)28/h2-4,13,17,21-22,29H,5-12H2,1H3,(H,23,26,28).
What are the key properties of methyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate?
methyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate has a molecular weight of 448.48 g/mol, XLogP of -0.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate is sourced from PubChem (CID 167470994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).