4-[[[1-(azetidin-3-yl)-2-oxopyrrolidin-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H23N5O5 — CID 167728596

IUPAC4-[[[1-(azetidin-3-yl)-2-oxopyrrolidin-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNC4CCN(C5CNC5)C4=O)c3C2=O)C(=O)N1
InChIInChI=1S/C21H23N5O5/c27-16-5-4-15(18(28)24-16)26-19(29)13-3-1-2-11(17(13)21(26)31)8-23-14-6-7-25(20(14)30)12-9-22-10-12/h1-3,12,14-15,22-23H,4-10H2,(H,24,27,28)
InChIKeyYRKCUIFFPLJWTN-UHFFFAOYSA-N
MW425.45 g/mol
LogP-1.25
Rot. Bonds5

About 4-[[[1-(azetidin-3-yl)-2-oxopyrrolidin-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[[1-(azetidin-3-yl)-2-oxopyrrolidin-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167728596) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 4-[[[1-(azetidin-3-yl)-2-oxopyrrolidin-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[[1-(azetidin-3-yl)-2-oxopyrrolidin-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167728596
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name4-[[[1-(azetidin-3-yl)-2-oxopyrrolidin-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNC4CCN(C5CNC5)C4=O)c3C2=O)C(=O)N1
InChIInChI=1S/C21H23N5O5/c27-16-5-4-15(18(28)24-16)26-19(29)13-3-1-2-11(17(13)21(26)31)8-23-14-6-7-25(20(14)30)12-9-22-10-12/h1-3,12,14-15,22-23H,4-10H2,(H,24,27,28)
InChIKeyYRKCUIFFPLJWTN-UHFFFAOYSA-N
XLogP-1.25
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
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)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione
CID 167725912
4-[(5-azaspiro[2.5]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728988
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135
4-[(azocan-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735849
2-(2,6-dioxopiperidin-3-yl)-4-[[[(3S,4R)-4-phenylpiperidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167739579
4-[[(2-aminospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167715111
2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione
CID 167734806
4-[[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731195
4-[(5-azaspiro[3.4]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728604
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-naphthalen-1-ylacetamide
CID 58307176
4-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728208

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(azetidin-3-yl)-2-oxopyrrolidin-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[[1-(azetidin-3-yl)-2-oxopyrrolidin-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167728596) is 4-[[[1-(azetidin-3-yl)-2-oxopyrrolidin-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[[1-(azetidin-3-yl)-2-oxopyrrolidin-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[[1-(azetidin-3-yl)-2-oxopyrrolidin-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CNC4CCN(C5CNC5)C4=O)c3C2=O)C(=O)N1.
What is the InChIKey of 4-[[[1-(azetidin-3-yl)-2-oxopyrrolidin-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is YRKCUIFFPLJWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c27-16-5-4-15(18(28)24-16)26-19(29)13-3-1-2-11(17(13)21(26)31)8-23-14-6-7-25(20(14)30)12-9-22-10-12/h1-3,12,14-15,22-23H,4-10H2,(H,24,27,28).
What are the key properties of 4-[[[1-(azetidin-3-yl)-2-oxopyrrolidin-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[[1-(azetidin-3-yl)-2-oxopyrrolidin-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 425.45 g/mol, XLogP of -1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(azetidin-3-yl)-2-oxopyrrolidin-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167728596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).