(2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone

C13H17BrN2O — CID 103755683

IUPAC(2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1cccnc1Br
InChIInChI=1S/C13H17BrN2O/c1-9-5-3-6-10(2)16(9)13(17)11-7-4-8-15-12(11)14/h4,7-10H,3,5-6H2,1-2H3/t9-,10+
InChIKeyCWUOTVYUNPVLTD-AOOOYVTPSA-N
MW297.20 g/mol
LogP3.25
Rot. Bonds1

About (2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone

(2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone (PubChem CID 103755683) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
PubChem CID103755683
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1cccnc1Br
InChIInChI=1S/C13H17BrN2O/c1-9-5-3-6-10(2)16(9)13(17)11-7-4-8-15-12(11)14/h4,7-10H,3,5-6H2,1-2H3/t9-,10+
InChIKeyCWUOTVYUNPVLTD-AOOOYVTPSA-N
XLogP3.25
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone with MolForge

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Related Compounds

(2-bromo-3-pyridinyl)-(2-methylazepan-1-yl)methanone
CID 103755413
(2-bromo-3-pyridinyl)-(2,4-dimethylpyrrolidin-1-yl)methanone
CID 103755536
(3-bromo-2-fluorophenyl)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 106547486
(2-bromo-3-pyridinyl)-(3-methylmorpholin-4-yl)methanone
CID 103752337
(2-bromo-3-pyridinyl)-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 103758948
(2,3-difluoro-4-pyridinyl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 105380192
(2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 103755682
2-bromo-N-(cyclobutylmethyl)-N-methylpyridine-3-carboxamide
CID 103752776
(2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone
CID 103755522
[(2R,6R)-2,6-dimethylpiperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 40537881
(2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104967303
(2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone
CID 103752661

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The IUPAC name of (2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone (CID 103755683) is (2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone is C[C@@H]1CCC[C@H](C)N1C(=O)c1cccnc1Br.
What is the InChIKey of (2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The InChIKey is CWUOTVYUNPVLTD-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-9-5-3-6-10(2)16(9)13(17)11-7-4-8-15-12(11)14/h4,7-10H,3,5-6H2,1-2H3/t9-,10+.
What are the key properties of (2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
(2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone has a molecular weight of 297.20 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 103755683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).