(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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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).