1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione

C26H23N3O6 — CID 2495457

IUPAC1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
SMILESCc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H23N3O6/c1-16-12-20(17(2)29(16)19-8-9-22-23(13-19)35-11-10-34-22)21(30)15-28-25(32)24(31)27(26(28)33)14-18-6-4-3-5-7-18/h3-9,12-13H,10-11,14-15H2,1-2H3
InChIKeyJYKLAKDAJAACIQ-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.04
Rot. Bonds6

About 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione

1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione (PubChem CID 2495457) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
PubChem CID2495457
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
SMILESCc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H23N3O6/c1-16-12-20(17(2)29(16)19-8-9-22-23(13-19)35-11-10-34-22)21(30)15-28-25(32)24(31)27(26(28)33)14-18-6-4-3-5-7-18/h3-9,12-13H,10-11,14-15H2,1-2H3
InChIKeyJYKLAKDAJAACIQ-UHFFFAOYSA-N
XLogP3.04
TPSA98.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione 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-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione (CID 2495457) is 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione is Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
The InChIKey is JYKLAKDAJAACIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-16-12-20(17(2)29(16)19-8-9-22-23(13-19)35-11-10-34-22)21(30)15-28-25(32)24(31)27(26(28)33)14-18-6-4-3-5-7-18/h3-9,12-13H,10-11,14-15H2,1-2H3.
What are the key properties of 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione has a molecular weight of 473.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 2495457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).