N-benzyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide

C20H17N3O5 — CID 11545354

IUPACN-benzyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O)NCc1ccccc1
InChIInChI=1S/C20H17N3O5/c24-16(21-11-12-4-2-1-3-5-12)8-9-17(25)22-13-6-7-14-15(10-13)18(26)20(28)23-19(14)27/h1-7,10H,8-9,11H2,(H,21,24)(H,22,25)(H,23,27,28)
InChIKeyLCWYDLIAHDDLDJ-UHFFFAOYSA-N
MW379.37 g/mol
LogP1.17
Rot. Bonds6

About N-benzyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide

N-benzyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide (PubChem CID 11545354) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is N-benzyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide.

Molecular Properties

Compound NameN-benzyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
PubChem CID11545354
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC NameN-benzyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O)NCc1ccccc1
InChIInChI=1S/C20H17N3O5/c24-16(21-11-12-4-2-1-3-5-12)8-9-17(25)22-13-6-7-14-15(10-13)18(26)20(28)23-19(14)27/h1-7,10H,8-9,11H2,(H,21,24)(H,22,25)(H,23,27,28)
InChIKeyLCWYDLIAHDDLDJ-UHFFFAOYSA-N
XLogP1.17
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide 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 N-benzyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The IUPAC name of N-benzyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide (CID 11545354) is N-benzyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide.
What is the SMILES notation for N-benzyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The canonical SMILES for N-benzyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide is O=C(CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The InChIKey is LCWYDLIAHDDLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c24-16(21-11-12-4-2-1-3-5-12)8-9-17(25)22-13-6-7-14-15(10-13)18(26)20(28)23-19(14)27/h1-7,10H,8-9,11H2,(H,21,24)(H,22,25)(H,23,27,28).
What are the key properties of N-benzyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
N-benzyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide has a molecular weight of 379.37 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide is sourced from PubChem (CID 11545354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).