6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile

C15H19N3O2 — CID 116636076

IUPAC6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile
SMILESCc1nc(C(=O)N2CCCCCC2CO)ccc1C#N
InChIInChI=1S/C15H19N3O2/c1-11-12(9-16)6-7-14(17-11)15(20)18-8-4-2-3-5-13(18)10-19/h6-7,13,19H,2-5,8,10H2,1H3
InChIKeyQFYANAXEIKYJJM-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.64
Rot. Bonds2

About 6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile

6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile (PubChem CID 116636076) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile
PubChem CID116636076
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile
SMILESCc1nc(C(=O)N2CCCCCC2CO)ccc1C#N
InChIInChI=1S/C15H19N3O2/c1-11-12(9-16)6-7-14(17-11)15(20)18-8-4-2-3-5-13(18)10-19/h6-7,13,19H,2-5,8,10H2,1H3
InChIKeyQFYANAXEIKYJJM-UHFFFAOYSA-N
XLogP1.64
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2R)-2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2-methylpyridine-3-carbonitrile
CID 97210921
2-methyl-6-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]pyridine-3-carbonitrile
CID 95605633
2-methyl-6-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyridine-3-carbonitrile
CID 95762363
6-(2-ethylazepane-1-carbonyl)-2-methylpyridine-3-carboxylic acid
CID 104691187
(5-amino-2-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116633795
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
(2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 114219653
[6-(ethylamino)-2-pyridinyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116637898
1-(5-cyano-6-methylpyridine-2-carbonyl)-N-(2,4-dichlorophenyl)piperidine-2-carboxamide
CID 78864921
[2-(hydroxymethyl)azepan-1-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 116636500
[2-(hydroxymethyl)azepan-1-yl]-[6-(propylamino)-2-pyridinyl]methanone
CID 116637902
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 79028617

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile (CID 116636076) is 6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile is Cc1nc(C(=O)N2CCCCCC2CO)ccc1C#N.
What is the InChIKey of 6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile?
The InChIKey is QFYANAXEIKYJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11-12(9-16)6-7-14(17-11)15(20)18-8-4-2-3-5-13(18)10-19/h6-7,13,19H,2-5,8,10H2,1H3.
What are the key properties of 6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile?
6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile has a molecular weight of 273.34 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 116636076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).