2-bromo-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid

C19H18BrN5O2 — CID 88880326

IUPAC2-bromo-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid
SMILESCC1CN(c2ccccn2)CCN1c1nc2cc(C(=O)O)ccc2nc1Br
InChIInChI=1S/C19H18BrN5O2/c1-12-11-24(16-4-2-3-7-21-16)8-9-25(12)18-17(20)22-14-6-5-13(19(26)27)10-15(14)23-18/h2-7,10,12H,8-9,11H2,1H3,(H,26,27)
InChIKeyZLZBMMLEOVSKFU-UHFFFAOYSA-N
MW428.29 g/mol
LogP3.20
Rot. Bonds3

About 2-bromo-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid

2-bromo-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid (PubChem CID 88880326) has the molecular formula C19H18BrN5O2 and a molecular weight of 428.29 g/mol. Its IUPAC name is 2-bromo-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-bromo-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid
PubChem CID88880326
Molecular FormulaC19H18BrN5O2
Molecular Weight428.29 g/mol
Exact Mass427.06
IUPAC Name2-bromo-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid
SMILESCC1CN(c2ccccn2)CCN1c1nc2cc(C(=O)O)ccc2nc1Br
InChIInChI=1S/C19H18BrN5O2/c1-12-11-24(16-4-2-3-7-21-16)8-9-25(12)18-17(20)22-14-6-5-13(19(26)27)10-15(14)23-18/h2-7,10,12H,8-9,11H2,1H3,(H,26,27)
InChIKeyZLZBMMLEOVSKFU-UHFFFAOYSA-N
XLogP3.20
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 2-bromo-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid (CID 88880326) is 2-bromo-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-bromo-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-bromo-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid is CC1CN(c2ccccn2)CCN1c1nc2cc(C(=O)O)ccc2nc1Br.
What is the InChIKey of 2-bromo-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid?
The InChIKey is ZLZBMMLEOVSKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O2/c1-12-11-24(16-4-2-3-7-21-16)8-9-25(12)18-17(20)22-14-6-5-13(19(26)27)10-15(14)23-18/h2-7,10,12H,8-9,11H2,1H3,(H,26,27).
What are the key properties of 2-bromo-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid?
2-bromo-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid has a molecular weight of 428.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 88880326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).