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

C25H21N3O6 — CID 3993338

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C25H21N3O6/c26-23(31)16-9-11-17(12-10-16)27-20(29)14-34-21(30)8-3-13-28-24(32)18-6-1-4-15-5-2-7-19(22(15)18)25(28)33/h1-2,4-7,9-12H,3,8,13-14H2,(H2,26,31)(H,27,29)
InChIKeyRMAUFJDKDZQHSC-UHFFFAOYSA-N
MW459.46 g/mol
LogP2.50
Rot. Bonds8

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

[2-(4-carbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 3993338) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID3993338
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C25H21N3O6/c26-23(31)16-9-11-17(12-10-16)27-20(29)14-34-21(30)8-3-13-28-24(32)18-6-1-4-15-5-2-7-19(22(15)18)25(28)33/h1-2,4-7,9-12H,3,8,13-14H2,(H2,26,31)(H,27,29)
InChIKeyRMAUFJDKDZQHSC-UHFFFAOYSA-N
XLogP2.50
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 3993338) is [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is NC(=O)c1ccc(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is RMAUFJDKDZQHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c26-23(31)16-9-11-17(12-10-16)27-20(29)14-34-21(30)8-3-13-28-24(32)18-6-1-4-15-5-2-7-19(22(15)18)25(28)33/h1-2,4-7,9-12H,3,8,13-14H2,(H2,26,31)(H,27,29).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 459.46 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 3993338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).