1-(5,6-dimethylpyrazin-2-yl)azepane-2-carboxylic acid

C13H19N3O2 — CID 114474477

IUPAC1-(5,6-dimethylpyrazin-2-yl)azepane-2-carboxylic acid
SMILESCc1ncc(N2CCCCCC2C(=O)O)nc1C
InChIInChI=1S/C13H19N3O2/c1-9-10(2)15-12(8-14-9)16-7-5-3-4-6-11(16)13(17)18/h8,11H,3-7H2,1-2H3,(H,17,18)
InChIKeyHKQOBQQGJKCTBC-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.93
Rot. Bonds2

About 1-(5,6-dimethylpyrazin-2-yl)azepane-2-carboxylic acid

1-(5,6-dimethylpyrazin-2-yl)azepane-2-carboxylic acid (PubChem CID 114474477) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(5,6-dimethylpyrazin-2-yl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(5,6-dimethylpyrazin-2-yl)azepane-2-carboxylic acid
PubChem CID114474477
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-(5,6-dimethylpyrazin-2-yl)azepane-2-carboxylic acid
SMILESCc1ncc(N2CCCCCC2C(=O)O)nc1C
InChIInChI=1S/C13H19N3O2/c1-9-10(2)15-12(8-14-9)16-7-5-3-4-6-11(16)13(17)18/h8,11H,3-7H2,1-2H3,(H,17,18)
InChIKeyHKQOBQQGJKCTBC-UHFFFAOYSA-N
XLogP1.93
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5,6-dimethylpyrazin-2-yl)-4-ethylpiperidine-2-carboxylic acid
CID 114474690
1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 114474547
(2R)-1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120965105
(2S)-1-(2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94586857
(2R)-1-(2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94586856
1-[2-(dimethylamino)pyrimidin-4-yl]piperidine-2-carboxylic acid
CID 64831026
2-[1-(5,6-dimethylpyrazin-2-yl)piperidin-2-yl]ethanol
CID 114476751
1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid
CID 114239764
(2R)-1-(2-chloro-6-methylpyrimidin-4-yl)piperidine-2-carboxylic acid
CID 95928534
(2S)-1-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120964948
1-(6-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 61225686
(2R)-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94074788

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethylpyrazin-2-yl)azepane-2-carboxylic acid?
The IUPAC name of 1-(5,6-dimethylpyrazin-2-yl)azepane-2-carboxylic acid (CID 114474477) is 1-(5,6-dimethylpyrazin-2-yl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(5,6-dimethylpyrazin-2-yl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(5,6-dimethylpyrazin-2-yl)azepane-2-carboxylic acid is Cc1ncc(N2CCCCCC2C(=O)O)nc1C.
What is the InChIKey of 1-(5,6-dimethylpyrazin-2-yl)azepane-2-carboxylic acid?
The InChIKey is HKQOBQQGJKCTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-10(2)15-12(8-14-9)16-7-5-3-4-6-11(16)13(17)18/h8,11H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 1-(5,6-dimethylpyrazin-2-yl)azepane-2-carboxylic acid?
1-(5,6-dimethylpyrazin-2-yl)azepane-2-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethylpyrazin-2-yl)azepane-2-carboxylic acid is sourced from PubChem (CID 114474477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).