[2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate

C26H27N3O6 — CID 55304941

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)NC4CCCCCC4)cc3C2=O)cc1
InChIInChI=1S/C26H27N3O6/c1-16(30)27-19-9-11-20(12-10-19)29-24(32)21-13-8-17(14-22(21)25(29)33)26(34)35-15-23(31)28-18-6-4-2-3-5-7-18/h8-14,18H,2-7,15H2,1H3,(H,27,30)(H,28,31)
InChIKeyDONKMRIQSXXEKY-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.44
Rot. Bonds6

About [2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate

[2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 55304941) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID55304941
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)NC4CCCCCC4)cc3C2=O)cc1
InChIInChI=1S/C26H27N3O6/c1-16(30)27-19-9-11-20(12-10-19)29-24(32)21-13-8-17(14-22(21)25(29)33)26(34)35-15-23(31)28-18-6-4-2-3-5-7-18/h8-14,18H,2-7,15H2,1H3,(H,27,30)(H,28,31)
InChIKeyDONKMRIQSXXEKY-UHFFFAOYSA-N
XLogP3.44
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050
[2-(cycloheptylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 4829050
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2589988
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2527399
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 41179691
[2-(1-cyclopropylethylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55401176
[2-(cycloheptylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2430435
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16506172
[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489761
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31280759
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802544
2-(4-acetamidophenoxy)-N-cyclooctylacetamide
CID 112774945

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 55304941) is [2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate is CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)NC4CCCCCC4)cc3C2=O)cc1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is DONKMRIQSXXEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-16(30)27-19-9-11-20(12-10-19)29-24(32)21-13-8-17(14-22(21)25(29)33)26(34)35-15-23(31)28-18-6-4-2-3-5-7-18/h8-14,18H,2-7,15H2,1H3,(H,27,30)(H,28,31).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 55304941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).