[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

C27H25N3O6 — CID 24686206

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C27H25N3O6/c1-16(25(33)29-20-13-11-19(12-14-20)28-17(2)31)36-23(32)10-5-15-30-26(34)21-8-3-6-18-7-4-9-22(24(18)21)27(30)35/h3-4,6-9,11-14,16H,5,10,15H2,1-2H3,(H,28,31)(H,29,33)
InChIKeyWRZYDDDQJYPSQQ-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.74
Rot. Bonds8

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

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 24686206) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID24686206
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C27H25N3O6/c1-16(25(33)29-20-13-11-19(12-14-20)28-17(2)31)36-23(32)10-5-15-30-26(34)21-8-3-6-18-7-4-9-22(24(18)21)27(30)35/h3-4,6-9,11-14,16H,5,10,15H2,1-2H3,(H,28,31)(H,29,33)
InChIKeyWRZYDDDQJYPSQQ-UHFFFAOYSA-N
XLogP3.74
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 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 [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 24686206) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is WRZYDDDQJYPSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-16(25(33)29-20-13-11-19(12-14-20)28-17(2)31)36-23(32)10-5-15-30-26(34)21-8-3-6-18-7-4-9-22(24(18)21)27(30)35/h3-4,6-9,11-14,16H,5,10,15H2,1-2H3,(H,28,31)(H,29,33).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 487.51 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 24686206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).