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

C18H19N3O4 — CID 2475956

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C18H19N3O4/c1-18(2)17(24)19-12-7-4-5-8-13(12)21(18)15(22)11-25-16(23)14-9-6-10-20(14)3/h4-10H,11H2,1-3H3,(H,19,24)
InChIKeyZKOGDVZWJMWSBY-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.95
Rot. Bonds3

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

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2475956) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2475956
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C18H19N3O4/c1-18(2)17(24)19-12-7-4-5-8-13(12)21(18)15(22)11-25-16(23)14-9-6-10-20(14)3/h4-10H,11H2,1-3H3,(H,19,24)
InChIKeyZKOGDVZWJMWSBY-UHFFFAOYSA-N
XLogP1.95
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 2475956) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is ZKOGDVZWJMWSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-18(2)17(24)19-12-7-4-5-8-13(12)21(18)15(22)11-25-16(23)14-9-6-10-20(14)3/h4-10H,11H2,1-3H3,(H,19,24).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 1.95, 3 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] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2475956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).