[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate

C26H23N3O6 — CID 46620713

IUPAC[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESCC(C)NC(=O)NC(=O)C(C)OC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C26H23N3O6/c1-14(2)27-26(34)28-22(30)15(3)35-25(33)17-10-12-18(13-11-17)29-23(31)19-8-4-6-16-7-5-9-20(21(16)19)24(29)32/h4-15H,1-3H3,(H2,27,28,30,34)
InChIKeyBVHWUSNGCBZBAV-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.42
Rot. Bonds5

About [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (PubChem CID 46620713) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
PubChem CID46620713
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESCC(C)NC(=O)NC(=O)C(C)OC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C26H23N3O6/c1-14(2)27-26(34)28-22(30)15(3)35-25(33)17-10-12-18(13-11-17)29-23(31)19-8-4-6-16-7-5-9-20(21(16)19)24(29)32/h4-15H,1-3H3,(H2,27,28,30,34)
InChIKeyBVHWUSNGCBZBAV-UHFFFAOYSA-N
XLogP3.42
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.42
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

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 55305376
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8545315
1-cyclopenta-1,4-dien-1-ylethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 71088215
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 55418408
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 25377845
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-acetamidobenzoate
CID 46619972
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 46824778
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 55418362
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 27362381
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] furan-3-carboxylate
CID 46649045
propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate
CID 168517843
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46627474

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (CID 46620713) is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is CC(C)NC(=O)NC(=O)C(C)OC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The InChIKey is BVHWUSNGCBZBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-14(2)27-26(34)28-22(30)15(3)35-25(33)17-10-12-18(13-11-17)29-23(31)19-8-4-6-16-7-5-9-20(21(16)19)24(29)32/h4-15H,1-3H3,(H2,27,28,30,34).
What are the key properties of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate has a molecular weight of 473.49 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is sourced from PubChem (CID 46620713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).