[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate

C27H20N4O6 — CID 55305009

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OC(C)C(=O)Nc4cccc(C#N)c4)cc3C2=O)cc1
InChIInChI=1S/C27H20N4O6/c1-15(24(33)30-20-5-3-4-17(12-20)14-28)37-27(36)18-6-11-22-23(13-18)26(35)31(25(22)34)21-9-7-19(8-10-21)29-16(2)32/h3-13,15H,1-2H3,(H,29,32)(H,30,33)
InChIKeyDRGMKEZNKZQSOD-UHFFFAOYSA-N
MW496.48 g/mol
LogP3.50
Rot. Bonds6

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 55305009) has the molecular formula C27H20N4O6 and a molecular weight of 496.48 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID55305009
Molecular FormulaC27H20N4O6
Molecular Weight496.48 g/mol
Exact Mass496.14
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OC(C)C(=O)Nc4cccc(C#N)c4)cc3C2=O)cc1
InChIInChI=1S/C27H20N4O6/c1-15(24(33)30-20-5-3-4-17(12-20)14-28)37-27(36)18-6-11-22-23(13-18)26(35)31(25(22)34)21-9-7-19(8-10-21)29-16(2)32/h3-13,15H,1-2H3,(H,29,32)(H,30,33)
InChIKeyDRGMKEZNKZQSOD-UHFFFAOYSA-N
XLogP3.50
TPSA145.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 53.50
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

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 42969290
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2549256
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359835
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 46621993
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274978
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 46622263
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 43014853
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 2626397
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808256
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16507222

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 55305009) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate is CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OC(C)C(=O)Nc4cccc(C#N)c4)cc3C2=O)cc1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is DRGMKEZNKZQSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O6/c1-15(24(33)30-20-5-3-4-17(12-20)14-28)37-27(36)18-6-11-22-23(13-18)26(35)31(25(22)34)21-9-7-19(8-10-21)29-16(2)32/h3-13,15H,1-2H3,(H,29,32)(H,30,33).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 496.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 55305009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).