[1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate

C16H22N2O4 — CID 55443839

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
SMILESCOc1ccc(C(=O)OC(C)C(=O)N2CCCCCC2)cn1
InChIInChI=1S/C16H22N2O4/c1-12(15(19)18-9-5-3-4-6-10-18)22-16(20)13-7-8-14(21-2)17-11-13/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyFDIXUKHLHUEUEC-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.04
Rot. Bonds4

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate (PubChem CID 55443839) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
PubChem CID55443839
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
SMILESCOc1ccc(C(=O)OC(C)C(=O)N2CCCCCC2)cn1
InChIInChI=1S/C16H22N2O4/c1-12(15(19)18-9-5-3-4-6-10-18)22-16(20)13-7-8-14(21-2)17-11-13/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyFDIXUKHLHUEUEC-UHFFFAOYSA-N
XLogP2.04
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 6-methoxypyridine-3-carboxylate
CID 71899204
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40752744
1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone
CID 114938447
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 27343129
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012432
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 8705295
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943976
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952647
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392603
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 8977625
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate
CID 18080334
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 7500751

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate (CID 55443839) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate is COc1ccc(C(=O)OC(C)C(=O)N2CCCCCC2)cn1.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate?
The InChIKey is FDIXUKHLHUEUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-12(15(19)18-9-5-3-4-6-10-18)22-16(20)13-7-8-14(21-2)17-11-13/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate is sourced from PubChem (CID 55443839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).