3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]phenyl]methyl]triazole-4-carboxamide

C24H20N6O5 — CID 67377838

IUPAC3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]phenyl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1cnnn1Cc1ccc(C(=O)c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C24H20N6O5/c25-22(33)19-10-26-28-30(19)11-13-4-6-14(7-5-13)21(32)15-2-1-3-16-17(15)12-29(24(16)35)18-8-9-20(31)27-23(18)34/h1-7,10,18H,8-9,11-12H2,(H2,25,33)(H,27,31,34)
InChIKeyHCCORJPIFXORIN-UHFFFAOYSA-N
MW472.46 g/mol
LogP0.42
Rot. Bonds6

About 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]phenyl]methyl]triazole-4-carboxamide

3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]phenyl]methyl]triazole-4-carboxamide (PubChem CID 67377838) has the molecular formula C24H20N6O5 and a molecular weight of 472.46 g/mol. Its IUPAC name is 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]phenyl]methyl]triazole-4-carboxamide
PubChem CID67377838
Molecular FormulaC24H20N6O5
Molecular Weight472.46 g/mol
Exact Mass472.15
IUPAC Name3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]phenyl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1cnnn1Cc1ccc(C(=O)c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C24H20N6O5/c25-22(33)19-10-26-28-30(19)11-13-4-6-14(7-5-13)21(32)15-2-1-3-16-17(15)12-29(24(16)35)18-8-9-20(31)27-23(18)34/h1-7,10,18H,8-9,11-12H2,(H2,25,33)(H,27,31,34)
InChIKeyHCCORJPIFXORIN-UHFFFAOYSA-N
XLogP0.42
TPSA157.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 50.42
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

2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467
3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167940424
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanamide
CID 175732958
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
N-(4-amino-2-methylbutan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide;hydrochloride
CID 167877084
3-[7-[[4-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]triazole-4-carboxamide;3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]triazole-4-carboxamide;(3R)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 157153840
2-(2,6-dioxopiperidin-3-yl)-N-(2-methylcyclopropyl)-1-oxo-3H-isoindole-4-carboxamide
CID 146149971
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid
CID 166426077
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoic acid
CID 151909343
3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166418922
N-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide
CID 166425924

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]phenyl]methyl]triazole-4-carboxamide (CID 67377838) is 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]phenyl]methyl]triazole-4-carboxamide is NC(=O)c1cnnn1Cc1ccc(C(=O)c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]phenyl]methyl]triazole-4-carboxamide?
The InChIKey is HCCORJPIFXORIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O5/c25-22(33)19-10-26-28-30(19)11-13-4-6-14(7-5-13)21(32)15-2-1-3-16-17(15)12-29(24(16)35)18-8-9-20(31)27-23(18)34/h1-7,10,18H,8-9,11-12H2,(H2,25,33)(H,27,31,34).
What are the key properties of 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]phenyl]methyl]triazole-4-carboxamide?
3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]phenyl]methyl]triazole-4-carboxamide has a molecular weight of 472.46 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 67377838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).