(3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide

C14H18BrN3O — CID 135318621

IUPAC(3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCc1ccc(Br)nc1NC(=O)[C@H]1NC2CCC1CC2
InChIInChI=1S/C14H18BrN3O/c1-8-2-7-11(15)17-13(8)18-14(19)12-9-3-5-10(16-12)6-4-9/h2,7,9-10,12,16H,3-6H2,1H3,(H,17,18,19)/t9?,10?,12-/m0/s1
InChIKeySSMVWBQRWPLYOL-CBINBANVSA-N
MW324.22 g/mol
LogP2.62
Rot. Bonds2

About (3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide

(3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 135318621) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is (3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID135318621
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name(3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCc1ccc(Br)nc1NC(=O)[C@H]1NC2CCC1CC2
InChIInChI=1S/C14H18BrN3O/c1-8-2-7-11(15)17-13(8)18-14(19)12-9-3-5-10(16-12)6-4-9/h2,7,9-10,12,16H,3-6H2,1H3,(H,17,18,19)/t9?,10?,12-/m0/s1
InChIKeySSMVWBQRWPLYOL-CBINBANVSA-N
XLogP2.62
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
CID 126623292
(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163895796
N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 153456699
(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 142420531
N-(6-bromo-3-methyl-2-pyridinyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 153456766
tert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate
CID 126670678
N-(6-bromo-3-cyclopropyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 140776836
(1R,3S,5R)-N-(6-bromo-3-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166518234
tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 162721442
(1R,3S,5R)-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126643073
(1R,3S,4S)-N-(6-bromopyridin-1-ium-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 142495938
N-(3-amino-6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide
CID 140776709

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide (CID 135318621) is (3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide is Cc1ccc(Br)nc1NC(=O)[C@H]1NC2CCC1CC2.
What is the InChIKey of (3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is SSMVWBQRWPLYOL-CBINBANVSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-8-2-7-11(15)17-13(8)18-14(19)12-9-3-5-10(16-12)6-4-9/h2,7,9-10,12,16H,3-6H2,1H3,(H,17,18,19)/t9?,10?,12-/m0/s1.
What are the key properties of (3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide?
(3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 324.22 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 135318621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).