2-[2-(hydroxymethyl)azepan-1-yl]-6-propylpyridine-4-carboxylic acid

C16H24N2O3 — CID 116635077

IUPAC2-[2-(hydroxymethyl)azepan-1-yl]-6-propylpyridine-4-carboxylic acid
SMILESCCCc1cc(C(=O)O)cc(N2CCCCCC2CO)n1
InChIInChI=1S/C16H24N2O3/c1-2-6-13-9-12(16(20)21)10-15(17-13)18-8-5-3-4-7-14(18)11-19/h9-10,14,19H,2-8,11H2,1H3,(H,20,21)
InChIKeySRGWDMSKBIJAAT-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.47
Rot. Bonds5

About 2-[2-(hydroxymethyl)azepan-1-yl]-6-propylpyridine-4-carboxylic acid

2-[2-(hydroxymethyl)azepan-1-yl]-6-propylpyridine-4-carboxylic acid (PubChem CID 116635077) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)azepan-1-yl]-6-propylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)azepan-1-yl]-6-propylpyridine-4-carboxylic acid
PubChem CID116635077
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[2-(hydroxymethyl)azepan-1-yl]-6-propylpyridine-4-carboxylic acid
SMILESCCCc1cc(C(=O)O)cc(N2CCCCCC2CO)n1
InChIInChI=1S/C16H24N2O3/c1-2-6-13-9-12(16(20)21)10-15(17-13)18-8-5-3-4-7-14(18)11-19/h9-10,14,19H,2-8,11H2,1H3,(H,20,21)
InChIKeySRGWDMSKBIJAAT-UHFFFAOYSA-N
XLogP2.47
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[4-(hydroxymethyl)-6-propyl-2-pyridinyl]azepan-2-yl]methanol
CID 116637089
[1-[6-ethyl-4-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol
CID 116637083
2-(4-hydroxypiperidin-1-yl)-6-propylpyridine-4-carboxylic acid
CID 113380086
[1-(6-propylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 61409380
4-(chloromethyl)-2-(2-ethylpiperidin-1-yl)-6-propylpyridine
CID 113380643
[1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol
CID 116635708
[1-(6-amino-2-methylpyrimidin-4-yl)piperidin-2-yl]methanol
CID 80794563
[1-[2-amino-6-(ethylamino)pyrimidin-4-yl]azepan-2-yl]methanol
CID 116640645
2-[1-(6-propylpyrimidin-4-yl)piperidin-2-yl]acetic acid
CID 61240133
[1-(6-ethylpyrimidin-4-yl)azepan-2-yl]methanol
CID 116636939
[1-(6-amino-2-cyclopropylpyrimidin-4-yl)azepan-2-yl]methanol
CID 116640662
[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-2-yl]methanol
CID 112726024

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]-6-propylpyridine-4-carboxylic acid?
The IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]-6-propylpyridine-4-carboxylic acid (CID 116635077) is 2-[2-(hydroxymethyl)azepan-1-yl]-6-propylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(hydroxymethyl)azepan-1-yl]-6-propylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-(hydroxymethyl)azepan-1-yl]-6-propylpyridine-4-carboxylic acid is CCCc1cc(C(=O)O)cc(N2CCCCCC2CO)n1.
What is the InChIKey of 2-[2-(hydroxymethyl)azepan-1-yl]-6-propylpyridine-4-carboxylic acid?
The InChIKey is SRGWDMSKBIJAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-6-13-9-12(16(20)21)10-15(17-13)18-8-5-3-4-7-14(18)11-19/h9-10,14,19H,2-8,11H2,1H3,(H,20,21).
What are the key properties of 2-[2-(hydroxymethyl)azepan-1-yl]-6-propylpyridine-4-carboxylic acid?
2-[2-(hydroxymethyl)azepan-1-yl]-6-propylpyridine-4-carboxylic acid has a molecular weight of 292.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)azepan-1-yl]-6-propylpyridine-4-carboxylic acid is sourced from PubChem (CID 116635077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).