[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C25H25N3O4 — CID 2421476

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)n1-c1ccccc1
InChIInChI=1S/C25H25N3O4/c1-16-14-19(17(2)27(16)18-10-6-5-7-11-18)23(30)32-15-22(29)28-21-13-9-8-12-20(21)26-24(31)25(28,3)4/h5-14H,15H2,1-4H3,(H,26,31)
InChIKeySTLLMKAYNPXGGW-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.01
Rot. Bonds4

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 2421476) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID2421476
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)n1-c1ccccc1
InChIInChI=1S/C25H25N3O4/c1-16-14-19(17(2)27(16)18-10-6-5-7-11-18)23(30)32-15-22(29)28-21-13-9-8-12-20(21)26-24(31)25(28,3)4/h5-14H,15H2,1-4H3,(H,26,31)
InChIKeySTLLMKAYNPXGGW-UHFFFAOYSA-N
XLogP4.01
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 2421476) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)n1-c1ccccc1.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is STLLMKAYNPXGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-16-14-19(17(2)27(16)18-10-6-5-7-11-18)23(30)32-15-22(29)28-21-13-9-8-12-20(21)26-24(31)25(28,3)4/h5-14H,15H2,1-4H3,(H,26,31).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 2421476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).