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

C27H28N6O4 — CID 166428190

IUPACN-[(4-tert-butylphenyl)methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazole-4-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)cc1
InChIInChI=1S/C27H28N6O4/c1-27(2,3)18-6-4-16(5-7-18)13-28-24(35)21-15-33(31-30-21)19-8-9-20-17(12-19)14-32(26(20)37)22-10-11-23(34)29-25(22)36/h4-9,12,15,22H,10-11,13-14H2,1-3H3,(H,28,35)(H,29,34,36)
InChIKeyFXTCYZQNEXOTPD-UHFFFAOYSA-N
MW500.56 g/mol
LogP2.26
Rot. Bonds5

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

N-[(4-tert-butylphenyl)methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazole-4-carboxamide (PubChem CID 166428190) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazole-4-carboxamide
PubChem CID166428190
Molecular FormulaC27H28N6O4
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC NameN-[(4-tert-butylphenyl)methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazole-4-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)cc1
InChIInChI=1S/C27H28N6O4/c1-27(2,3)18-6-4-16(5-7-18)13-28-24(35)21-15-33(31-30-21)19-8-9-20-17(12-19)14-32(26(20)37)22-10-11-23(34)29-25(22)36/h4-9,12,15,22H,10-11,13-14H2,1-3H3,(H,28,35)(H,29,34,36)
InChIKeyFXTCYZQNEXOTPD-UHFFFAOYSA-N
XLogP2.26
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide
CID 166428213
3-[6-[4-[2-(ethylamino)propan-2-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167845988
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]triazole-4-carboxamide
CID 167908649
3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide
CID 167857019
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-[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-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
3-[6-[4-[(cyclobutylamino)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167837406
3-[6-[4-(5-hydroxypentyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167866399
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazole-4-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazole-4-carboxamide (CID 166428190) is N-[(4-tert-butylphenyl)methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazole-4-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazole-4-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazole-4-carboxamide is CC(C)(C)c1ccc(CNC(=O)c2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazole-4-carboxamide?
The InChIKey is FXTCYZQNEXOTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-27(2,3)18-6-4-16(5-7-18)13-28-24(35)21-15-33(31-30-21)19-8-9-20-17(12-19)14-32(26(20)37)22-10-11-23(34)29-25(22)36/h4-9,12,15,22H,10-11,13-14H2,1-3H3,(H,28,35)(H,29,34,36).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazole-4-carboxamide?
N-[(4-tert-butylphenyl)methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazole-4-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 166428190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).