4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,6-dimethylpyridine-3-carboxylic acid

C17H18N2O2 — CID 81036140

IUPAC4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(NCC2Cc3ccccc32)c(C(=O)O)c(C)n1
InChIInChI=1S/C17H18N2O2/c1-10-7-15(16(17(20)21)11(2)19-10)18-9-13-8-12-5-3-4-6-14(12)13/h3-7,13H,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZUAHWJWKZHIWGJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.15
Rot. Bonds4

About 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,6-dimethylpyridine-3-carboxylic acid

4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,6-dimethylpyridine-3-carboxylic acid (PubChem CID 81036140) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,6-dimethylpyridine-3-carboxylic acid
PubChem CID81036140
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(NCC2Cc3ccccc32)c(C(=O)O)c(C)n1
InChIInChI=1S/C17H18N2O2/c1-10-7-15(16(17(20)21)11(2)19-10)18-9-13-8-12-5-3-4-6-14(12)13/h3-7,13H,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZUAHWJWKZHIWGJ-UHFFFAOYSA-N
XLogP3.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,6-dimethylpyridine-3-carboxylic acid (CID 81036140) is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,6-dimethylpyridine-3-carboxylic acid is Cc1cc(NCC2Cc3ccccc32)c(C(=O)O)c(C)n1.
What is the InChIKey of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is ZUAHWJWKZHIWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-10-7-15(16(17(20)21)11(2)19-10)18-9-13-8-12-5-3-4-6-14(12)13/h3-7,13H,8-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,6-dimethylpyridine-3-carboxylic acid?
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 81036140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).