5-(azepan-1-yl)-6-methylpyrazine-2-carboxylic acid

C12H17N3O2 — CID 83841868

IUPAC5-(azepan-1-yl)-6-methylpyrazine-2-carboxylic acid
SMILESCc1nc(C(=O)O)cnc1N1CCCCCC1
InChIInChI=1S/C12H17N3O2/c1-9-11(13-8-10(14-9)12(16)17)15-6-4-2-3-5-7-15/h8H,2-7H2,1H3,(H,16,17)
InChIKeyNHGSPTZWQYSZFH-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.86
Rot. Bonds2

About 5-(azepan-1-yl)-6-methylpyrazine-2-carboxylic acid

5-(azepan-1-yl)-6-methylpyrazine-2-carboxylic acid (PubChem CID 83841868) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-(azepan-1-yl)-6-methylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(azepan-1-yl)-6-methylpyrazine-2-carboxylic acid
PubChem CID83841868
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name5-(azepan-1-yl)-6-methylpyrazine-2-carboxylic acid
SMILESCc1nc(C(=O)O)cnc1N1CCCCCC1
InChIInChI=1S/C12H17N3O2/c1-9-11(13-8-10(14-9)12(16)17)15-6-4-2-3-5-7-15/h8H,2-7H2,1H3,(H,16,17)
InChIKeyNHGSPTZWQYSZFH-UHFFFAOYSA-N
XLogP1.86
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-6-methylpyrazine-2-carboxylic acid?
The IUPAC name of 5-(azepan-1-yl)-6-methylpyrazine-2-carboxylic acid (CID 83841868) is 5-(azepan-1-yl)-6-methylpyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(azepan-1-yl)-6-methylpyrazine-2-carboxylic acid?
The canonical SMILES for 5-(azepan-1-yl)-6-methylpyrazine-2-carboxylic acid is Cc1nc(C(=O)O)cnc1N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-yl)-6-methylpyrazine-2-carboxylic acid?
The InChIKey is NHGSPTZWQYSZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-11(13-8-10(14-9)12(16)17)15-6-4-2-3-5-7-15/h8H,2-7H2,1H3,(H,16,17).
What are the key properties of 5-(azepan-1-yl)-6-methylpyrazine-2-carboxylic acid?
5-(azepan-1-yl)-6-methylpyrazine-2-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-6-methylpyrazine-2-carboxylic acid is sourced from PubChem (CID 83841868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).