[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

C26H22N4O7 — CID 4851484

IUPAC[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESNC(=O)c1cc(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc(C(N)=O)c1
InChIInChI=1S/C26H22N4O7/c27-23(33)15-10-16(24(28)34)12-17(11-15)29-20(31)13-37-21(32)8-3-9-30-25(35)18-6-1-4-14-5-2-7-19(22(14)18)26(30)36/h1-2,4-7,10-12H,3,8-9,13H2,(H2,27,33)(H2,28,34)(H,29,31)
InChIKeyORDAJCWYBZESJH-UHFFFAOYSA-N
MW502.48 g/mol
LogP1.60
Rot. Bonds9

About [2-(3,5-dicarbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 4851484) has the molecular formula C26H22N4O7 and a molecular weight of 502.48 g/mol. Its IUPAC name is [2-(3,5-dicarbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Name[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID4851484
Molecular FormulaC26H22N4O7
Molecular Weight502.48 g/mol
Exact Mass502.15
IUPAC Name[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESNC(=O)c1cc(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc(C(N)=O)c1
InChIInChI=1S/C26H22N4O7/c27-23(33)15-10-16(24(28)34)12-17(11-15)29-20(31)13-37-21(32)8-3-9-30-25(35)18-6-1-4-14-5-2-7-19(22(14)18)26(30)36/h1-2,4-7,10-12H,3,8-9,13H2,(H2,27,33)(H2,28,34)(H,29,31)
InChIKeyORDAJCWYBZESJH-UHFFFAOYSA-N
XLogP1.60
TPSA178.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dicarbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of [2-(3,5-dicarbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 4851484) is [2-(3,5-dicarbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for [2-(3,5-dicarbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for [2-(3,5-dicarbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is NC(=O)c1cc(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc(C(N)=O)c1.
What is the InChIKey of [2-(3,5-dicarbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is ORDAJCWYBZESJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O7/c27-23(33)15-10-16(24(28)34)12-17(11-15)29-20(31)13-37-21(32)8-3-9-30-25(35)18-6-1-4-14-5-2-7-19(22(14)18)26(30)36/h1-2,4-7,10-12H,3,8-9,13H2,(H2,27,33)(H2,28,34)(H,29,31).
What are the key properties of [2-(3,5-dicarbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 502.48 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dicarbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 4851484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).