3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid

C20H20N4O2 — CID 50991942

IUPAC3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
SMILESCN1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C20H20N4O2/c1-23-9-11-24(12-10-23)19-18(14-5-3-2-4-6-14)21-16-8-7-15(20(25)26)13-17(16)22-19/h2-8,13H,9-12H2,1H3,(H,25,26)
InChIKeyJWIOHBJBAYIYGD-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.75
Rot. Bonds3

About 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid

3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 50991942) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
PubChem CID50991942
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
SMILESCN1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C20H20N4O2/c1-23-9-11-24(12-10-23)19-18(14-5-3-2-4-6-14)21-16-8-7-15(20(25)26)13-17(16)22-19/h2-8,13H,9-12H2,1H3,(H,25,26)
InChIKeyJWIOHBJBAYIYGD-UHFFFAOYSA-N
XLogP2.75
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Piperidin-1-yl)quinoline-4-carboxylic acid
CID 230593
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
3-(4-((4-(2-Oxo-2,3-dihydro-1H-benzo[D]imidazol-1-YL)piperidin-1-YL)methyl)phenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 10196532
2-(4-{[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]methyl}phenyl)-3-phenylquinoxaline-6-carboxylic acid
CID 21103197
2,3-Diphenylquinoxaline-6-carboxylic acid
CID 629852
Deoxyaminopteroic Acid
CID 72441
2,3-Diethylquinoxaline-6-carboxylic acid
CID 772501
2,3-Dimethylquinoxaline-6-carboxylic acid
CID 236268
1-(3,5-Dimethylphenyl)-2-methyl-1H-benzimidazole-5-carboxylic acid
CID 5048736
2,3-Bis(2-pyridyl)quinoxaline-6-carboxylic acid
CID 394188
1-Cyclohexyl-2-methyl-1H-benzoimidazole-5-carboxylic acid
CID 744874

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid (CID 50991942) is 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid is CN1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is JWIOHBJBAYIYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-23-9-11-24(12-10-23)19-18(14-5-3-2-4-6-14)21-16-8-7-15(20(25)26)13-17(16)22-19/h2-8,13H,9-12H2,1H3,(H,25,26).
What are the key properties of 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid?
3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 348.41 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).