[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate

C21H18N4O3 — CID 7717178

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C#N)cc3)cc2nc1C
InChIInChI=1S/C21H18N4O3/c1-12-13(2)24-19-10-16(6-9-18(19)23-12)21(27)28-14(3)20(26)25-17-7-4-15(11-22)5-8-17/h4-10,14H,1-3H3,(H,25,26)/t14-/m1/s1
InChIKeyVJAGXDSLTTVJJK-CQSZACIVSA-N
MW374.40 g/mol
LogP3.30
Rot. Bonds4

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate (PubChem CID 7717178) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
PubChem CID7717178
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C#N)cc3)cc2nc1C
InChIInChI=1S/C21H18N4O3/c1-12-13(2)24-19-10-16(6-9-18(19)23-12)21(27)28-14(3)20(26)25-17-7-4-15(11-22)5-8-17/h4-10,14H,1-3H3,(H,25,26)/t14-/m1/s1
InChIKeyVJAGXDSLTTVJJK-CQSZACIVSA-N
XLogP3.30
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate with MolForge

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Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391469
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717129
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717162
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656670
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783859
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959139
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 2626397
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700822
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate
CID 167807163
[1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391717

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate (CID 7717178) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate is Cc1nc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C#N)cc3)cc2nc1C.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The InChIKey is VJAGXDSLTTVJJK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-12-13(2)24-19-10-16(6-9-18(19)23-12)21(27)28-14(3)20(26)25-17-7-4-15(11-22)5-8-17/h4-10,14H,1-3H3,(H,25,26)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate is sourced from PubChem (CID 7717178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).