4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid

C16H22N2O2 — CID 82752709

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(N2CCC3CCCCC32)c(C(=O)O)c(C)n1
InChIInChI=1S/C16H22N2O2/c1-10-9-14(15(16(19)20)11(2)17-10)18-8-7-12-5-3-4-6-13(12)18/h9,12-13H,3-8H2,1-2H3,(H,19,20)
InChIKeyLOXXZYFZKNSAPC-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.17
Rot. Bonds2

About 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid (PubChem CID 82752709) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid
PubChem CID82752709
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(N2CCC3CCCCC32)c(C(=O)O)c(C)n1
InChIInChI=1S/C16H22N2O2/c1-10-9-14(15(16(19)20)11(2)17-10)18-8-7-12-5-3-4-6-13(12)18/h9,12-13H,3-8H2,1-2H3,(H,19,20)
InChIKeyLOXXZYFZKNSAPC-UHFFFAOYSA-N
XLogP3.17
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid (CID 82752709) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid is Cc1cc(N2CCC3CCCCC32)c(C(=O)O)c(C)n1.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is LOXXZYFZKNSAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-10-9-14(15(16(19)20)11(2)17-10)18-8-7-12-5-3-4-6-13(12)18/h9,12-13H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 82752709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).