1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide

C24H22N6O5 — CID 166428213

IUPAC1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1cn(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nn1)c1ccccc1O
InChIInChI=1S/C24H22N6O5/c1-13(16-4-2-3-5-20(16)31)25-22(33)18-12-30(28-27-18)15-6-7-17-14(10-15)11-29(24(17)35)19-8-9-21(32)26-23(19)34/h2-7,10,12-13,19,31H,8-9,11H2,1H3,(H,25,33)(H,26,32,34)/t13-,19?/m1/s1
InChIKeyMSIYGTWMWAFOSC-BSOCMFCZSA-N
MW474.48 g/mol
LogP1.22
Rot. Bonds5

About 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide

1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide (PubChem CID 166428213) has the molecular formula C24H22N6O5 and a molecular weight of 474.48 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide
PubChem CID166428213
Molecular FormulaC24H22N6O5
Molecular Weight474.48 g/mol
Exact Mass474.17
IUPAC Name1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1cn(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nn1)c1ccccc1O
InChIInChI=1S/C24H22N6O5/c1-13(16-4-2-3-5-20(16)31)25-22(33)18-12-30(28-27-18)15-6-7-17-14(10-15)11-29(24(17)35)19-8-9-21(32)26-23(19)34/h2-7,10,12-13,19,31H,8-9,11H2,1H3,(H,25,33)(H,26,32,34)/t13-,19?/m1/s1
InChIKeyMSIYGTWMWAFOSC-BSOCMFCZSA-N
XLogP1.22
TPSA146.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazole-4-carboxamide
CID 166428190
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-(1-methylindol-7-yl)triazole-4-carboxamide
CID 167928540
3-[6-[4-(2-hydroxypropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167791176
3-[6-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167761400
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[1-(4-hydroxyoxan-4-yl)ethyl]triazole-4-carboxamide
CID 167866102
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate
CID 167749714
3-[6-[4-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 167961803
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[(1R,2S,5S)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]triazole-4-carboxamide
CID 167746602
3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167904853
methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate
CID 167908357
1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea
CID 167907546
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]-6-fluorobenzoate
CID 167925137

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide (CID 166428213) is 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide is C[C@@H](NC(=O)c1cn(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nn1)c1ccccc1O.
What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide?
The InChIKey is MSIYGTWMWAFOSC-BSOCMFCZSA-N. The full InChI is InChI=1S/C24H22N6O5/c1-13(16-4-2-3-5-20(16)31)25-22(33)18-12-30(28-27-18)15-6-7-17-14(10-15)11-29(24(17)35)19-8-9-21(32)26-23(19)34/h2-7,10,12-13,19,31H,8-9,11H2,1H3,(H,25,33)(H,26,32,34)/t13-,19?/m1/s1.
What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide?
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide has a molecular weight of 474.48 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 166428213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).