3-[6-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H24N6O4 — CID 167894750

IUPAC3-[6-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-n4cc(CN5CCCC5CO)nn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H24N6O4/c28-12-16-2-1-7-25(16)10-14-11-27(24-23-14)15-3-4-17-13(8-15)9-26(21(17)31)18-5-6-19(29)22-20(18)30/h3-4,8,11,16,18,28H,1-2,5-7,9-10,12H2,(H,22,29,30)
InChIKeyDUXWYWFSSBZYFV-UHFFFAOYSA-N
MW424.46 g/mol
LogP-0.01
Rot. Bonds5

About 3-[6-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167894750) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-[6-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167894750
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name3-[6-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-n4cc(CN5CCCC5CO)nn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H24N6O4/c28-12-16-2-1-7-25(16)10-14-11-27(24-23-14)15-3-4-17-13(8-15)9-26(21(17)31)18-5-6-19(29)22-20(18)30/h3-4,8,11,16,18,28H,1-2,5-7,9-10,12H2,(H,22,29,30)
InChIKeyDUXWYWFSSBZYFV-UHFFFAOYSA-N
XLogP-0.01
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167904853
3-[6-[4-(morpholin-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167799972
3-[6-[4-(5-hydroxypentyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167866399
3-[6-[4-(2-hydroxypropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167791176
3-[6-[4-[(cyclobutylamino)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167837406
3-[6-[4-(oxan-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167976924
3-[6-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167754871
3-[6-[4-(1-methylpiperidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167947567
3-[6-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167761400
3-[3-oxo-6-[4-(2-piperidin-1-ylethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 167990973
3-[6-[4-(imidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 167836286
3-[6-[4-(1-methylpyrrolidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167783168

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167894750) is 3-[6-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-n4cc(CN5CCCC5CO)nn4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DUXWYWFSSBZYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c28-12-16-2-1-7-25(16)10-14-11-27(24-23-14)15-3-4-17-13(8-15)9-26(21(17)31)18-5-6-19(29)22-20(18)30/h3-4,8,11,16,18,28H,1-2,5-7,9-10,12H2,(H,22,29,30).
What are the key properties of 3-[6-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 424.46 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167894750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).