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

C24H21N7O5 — CID 167821903

IUPACN-(2-carbamoyl-4-methylphenyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cn(-c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)nn2)c(C(N)=O)c1
InChIInChI=1S/C24H21N7O5/c1-12-2-5-17(16(8-12)21(25)33)26-22(34)18-11-31(29-28-18)14-4-3-13-10-30(24(36)15(13)9-14)19-6-7-20(32)27-23(19)35/h2-5,8-9,11,19H,6-7,10H2,1H3,(H2,25,33)(H,26,34)(H,27,32,35)
InChIKeyYWBPVDAQTNPQJS-UHFFFAOYSA-N
MW487.48 g/mol
LogP0.69
Rot. Bonds5

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

N-(2-carbamoyl-4-methylphenyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide (PubChem CID 167821903) has the molecular formula C24H21N7O5 and a molecular weight of 487.48 g/mol. Its IUPAC name is N-(2-carbamoyl-4-methylphenyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-carbamoyl-4-methylphenyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
PubChem CID167821903
Molecular FormulaC24H21N7O5
Molecular Weight487.48 g/mol
Exact Mass487.16
IUPAC NameN-(2-carbamoyl-4-methylphenyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cn(-c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)nn2)c(C(N)=O)c1
InChIInChI=1S/C24H21N7O5/c1-12-2-5-17(16(8-12)21(25)33)26-22(34)18-11-31(29-28-18)14-4-3-13-10-30(24(36)15(13)9-14)19-6-7-20(32)27-23(19)35/h2-5,8-9,11,19H,6-7,10H2,1H3,(H2,25,33)(H,26,34)(H,27,32,35)
InChIKeyYWBPVDAQTNPQJS-UHFFFAOYSA-N
XLogP0.69
TPSA169.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(3-ethyl-5-fluoro-2-methylphenyl)triazole-4-carboxamide
CID 167796084
N-(1-cyclobutyl-3-methylpyrazol-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
CID 167912534
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(4-methyl-1H-benzimidazol-2-yl)triazole-4-carboxamide
CID 167895980
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-(1-methylindol-7-yl)triazole-4-carboxamide
CID 167928540
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
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide
CID 167938886
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide
CID 167940979
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
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]triazole-4-carboxamide
CID 167908649
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
CID 167924410
N-(2,3-dihydro-1H-indol-6-ylmethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
CID 167990087
3-[5-[4-(2,2-dimethylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166418587

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoyl-4-methylphenyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide?
The IUPAC name of N-(2-carbamoyl-4-methylphenyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide (CID 167821903) is N-(2-carbamoyl-4-methylphenyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide.
What is the SMILES notation for N-(2-carbamoyl-4-methylphenyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide?
The canonical SMILES for N-(2-carbamoyl-4-methylphenyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide is Cc1ccc(NC(=O)c2cn(-c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)nn2)c(C(N)=O)c1.
What is the InChIKey of N-(2-carbamoyl-4-methylphenyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide?
The InChIKey is YWBPVDAQTNPQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O5/c1-12-2-5-17(16(8-12)21(25)33)26-22(34)18-11-31(29-28-18)14-4-3-13-10-30(24(36)15(13)9-14)19-6-7-20(32)27-23(19)35/h2-5,8-9,11,19H,6-7,10H2,1H3,(H2,25,33)(H,26,34)(H,27,32,35).
What are the key properties of N-(2-carbamoyl-4-methylphenyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide?
N-(2-carbamoyl-4-methylphenyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide has a molecular weight of 487.48 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamoyl-4-methylphenyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 167821903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).