2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione

C20H21N7O4 — CID 167722892

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNc4n[nH]c(C5CCNC5)n4)c3C2=O)C(=O)N1
InChIInChI=1S/C20H21N7O4/c28-14-5-4-13(17(29)23-14)27-18(30)12-3-1-2-10(15(12)19(27)31)9-22-20-24-16(25-26-20)11-6-7-21-8-11/h1-3,11,13,21H,4-9H2,(H,23,28,29)(H2,22,24,25,26)
InChIKeyOGNXSAWXYBRWBQ-UHFFFAOYSA-N
MW423.43 g/mol
LogP-0.11
Rot. Bonds5

About 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione (PubChem CID 167722892) has the molecular formula C20H21N7O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione
PubChem CID167722892
Molecular FormulaC20H21N7O4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNc4n[nH]c(C5CCNC5)n4)c3C2=O)C(=O)N1
InChIInChI=1S/C20H21N7O4/c28-14-5-4-13(17(29)23-14)27-18(30)12-3-1-2-10(15(12)19(27)31)9-22-20-24-16(25-26-20)11-6-7-21-8-11/h1-3,11,13,21H,4-9H2,(H,23,28,29)(H2,22,24,25,26)
InChIKeyOGNXSAWXYBRWBQ-UHFFFAOYSA-N
XLogP-0.11
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperidin-4-yl-1H-pyrazol-3-yl)amino]methyl]isoindole-1,3-dione
CID 167730434
2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione
CID 167737708
4-[[[4-(azetidin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167721419
2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]methyl]isoindole-1,3-dione
CID 167720947
2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione
CID 167741589
2-(2,6-dioxopiperidin-3-yl)-4-[[[(3S,4R)-4-phenylpiperidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167739579
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
2-(2,6-dioxopiperidin-3-yl)-4-[(2-pyrrolidin-3-yloxyethylamino)methyl]isoindole-1,3-dione
CID 167723378
2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione
CID 167716781
4-[[(5-amino-1-methylpyrazol-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739086
4-[[[3-(aminomethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739341
4-[(azocan-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735849

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione (CID 167722892) is 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CNc4n[nH]c(C5CCNC5)n4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione?
The InChIKey is OGNXSAWXYBRWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4/c28-14-5-4-13(17(29)23-14)27-18(30)12-3-1-2-10(15(12)19(27)31)9-22-20-24-16(25-26-20)11-6-7-21-8-11/h1-3,11,13,21H,4-9H2,(H,23,28,29)(H2,22,24,25,26).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione has a molecular weight of 423.43 g/mol, XLogP of -0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167722892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).