6-(azepan-1-yl)-2-methylpyridine-3-carboxylic acid

C13H18N2O2 — CID 79886015

IUPAC6-(azepan-1-yl)-2-methylpyridine-3-carboxylic acid
SMILESCc1nc(N2CCCCCC2)ccc1C(=O)O
InChIInChI=1S/C13H18N2O2/c1-10-11(13(16)17)6-7-12(14-10)15-8-4-2-3-5-9-15/h6-7H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyDMRPWJZTNOGIQI-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.47
Rot. Bonds2

About 6-(azepan-1-yl)-2-methylpyridine-3-carboxylic acid

6-(azepan-1-yl)-2-methylpyridine-3-carboxylic acid (PubChem CID 79886015) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-(azepan-1-yl)-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(azepan-1-yl)-2-methylpyridine-3-carboxylic acid
PubChem CID79886015
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name6-(azepan-1-yl)-2-methylpyridine-3-carboxylic acid
SMILESCc1nc(N2CCCCCC2)ccc1C(=O)O
InChIInChI=1S/C13H18N2O2/c1-10-11(13(16)17)6-7-12(14-10)15-8-4-2-3-5-9-15/h6-7H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyDMRPWJZTNOGIQI-UHFFFAOYSA-N
XLogP2.47
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-(azepan-1-yl)-2-methylpyridine-3-carboxylic acid (CID 79886015) is 6-(azepan-1-yl)-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(azepan-1-yl)-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(azepan-1-yl)-2-methylpyridine-3-carboxylic acid is Cc1nc(N2CCCCCC2)ccc1C(=O)O.
What is the InChIKey of 6-(azepan-1-yl)-2-methylpyridine-3-carboxylic acid?
The InChIKey is DMRPWJZTNOGIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10-11(13(16)17)6-7-12(14-10)15-8-4-2-3-5-9-15/h6-7H,2-5,8-9H2,1H3,(H,16,17).
What are the key properties of 6-(azepan-1-yl)-2-methylpyridine-3-carboxylic acid?
6-(azepan-1-yl)-2-methylpyridine-3-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 79886015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).