1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea

C23H20ClN7O4 — CID 167990868

IUPAC1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea
SMILESO=C1CCC(N2Cc3ccc(-n4cc(CNC(=O)Nc5ccccc5Cl)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H20ClN7O4/c24-17-3-1-2-4-18(17)26-23(35)25-10-14-12-31(29-28-14)15-6-5-13-11-30(22(34)16(13)9-15)19-7-8-20(32)27-21(19)33/h1-6,9,12,19H,7-8,10-11H2,(H2,25,26,35)(H,27,32,33)
InChIKeyJGDGCVJEQSREOZ-UHFFFAOYSA-N
MW493.91 g/mol
LogP2.00
Rot. Bonds5

About 1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea

1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea (PubChem CID 167990868) has the molecular formula C23H20ClN7O4 and a molecular weight of 493.91 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea
PubChem CID167990868
Molecular FormulaC23H20ClN7O4
Molecular Weight493.91 g/mol
Exact Mass493.13
IUPAC Name1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea
SMILESO=C1CCC(N2Cc3ccc(-n4cc(CNC(=O)Nc5ccccc5Cl)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H20ClN7O4/c24-17-3-1-2-4-18(17)26-23(35)25-10-14-12-31(29-28-14)15-6-5-13-11-30(22(34)16(13)9-15)19-7-8-20(32)27-21(19)33/h1-6,9,12,19H,7-8,10-11H2,(H2,25,26,35)(H,27,32,33)
InChIKeyJGDGCVJEQSREOZ-UHFFFAOYSA-N
XLogP2.00
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.91
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea
CID 167907546
3-[5-[4-(2,2-dimethylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166418587
3-[5-[4-(2-cyclopropyl-2-hydroxyethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167878992
3-[3-oxo-5-[4-[(4-phenylimidazol-1-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167780794
3-[5-[4-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167864604
3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167848269
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-(3-ethyl-5-fluoro-2-methylphenyl)triazole-4-carboxamide
CID 167796084
3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide
CID 167857019
3-[6-[4-[(cyclobutylamino)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167837406
N-(2-carbamoyl-4-methylphenyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
CID 167821903
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea (CID 167990868) is 1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea is O=C1CCC(N2Cc3ccc(-n4cc(CNC(=O)Nc5ccccc5Cl)nn4)cc3C2=O)C(=O)N1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea?
The InChIKey is JGDGCVJEQSREOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O4/c24-17-3-1-2-4-18(17)26-23(35)25-10-14-12-31(29-28-14)15-6-5-13-11-30(22(34)16(13)9-15)19-7-8-20(32)27-21(19)33/h1-6,9,12,19H,7-8,10-11H2,(H2,25,26,35)(H,27,32,33).
What are the key properties of 1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea?
1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea has a molecular weight of 493.91 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea is sourced from PubChem (CID 167990868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).