(1R,3S,4S)-N-(6-bromopyridin-1-ium-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

C12H15BrN3O+ — CID 142495938

IUPAC(1R,3S,4S)-N-(6-bromopyridin-1-ium-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESO=C(Nc1cccc(Br)[nH+]1)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C12H14BrN3O/c13-9-2-1-3-10(15-9)16-12(17)11-7-4-5-8(6-7)14-11/h1-3,7-8,11,14H,4-6H2,(H,15,16,17)/p+1/t7-,8+,11-/m0/s1
InChIKeyYBRKQHNTLRHXRR-RNSXUZJQSA-O
MW297.18 g/mol
LogP1.34
Rot. Bonds2

About (1R,3S,4S)-N-(6-bromopyridin-1-ium-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-(6-bromopyridin-1-ium-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 142495938) has the molecular formula C12H15BrN3O+ and a molecular weight of 297.18 g/mol. Its IUPAC name is (1R,3S,4S)-N-(6-bromopyridin-1-ium-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-(6-bromopyridin-1-ium-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID142495938
Molecular FormulaC12H15BrN3O+
Molecular Weight297.18 g/mol
Exact Mass296.04
IUPAC Name(1R,3S,4S)-N-(6-bromopyridin-1-ium-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESO=C(Nc1cccc(Br)[nH+]1)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C12H14BrN3O/c13-9-2-1-3-10(15-9)16-12(17)11-7-4-5-8(6-7)14-11/h1-3,7-8,11,14H,4-6H2,(H,15,16,17)/p+1/t7-,8+,11-/m0/s1
InChIKeyYBRKQHNTLRHXRR-RNSXUZJQSA-O
XLogP1.34
TPSA55.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone
CID 158044956
(3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide
CID 135318621
(1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride
CID 57358634
methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate
CID 118164177
(1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 130281043
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-6-bromobenzamide
CID 114884728
N-(1-cyano-2-dibenzofuran-2-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123188424
(1R,3S,4S)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 139438576
(1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 126653838
N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276435
N-(3-bromophenyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 168753842
(1R,3S,4S)-N-[1-cyano-2-(5-phenyl-1-benzothiophen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90431360

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-(6-bromopyridin-1-ium-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-(6-bromopyridin-1-ium-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 142495938) is (1R,3S,4S)-N-(6-bromopyridin-1-ium-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-(6-bromopyridin-1-ium-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-(6-bromopyridin-1-ium-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is O=C(Nc1cccc(Br)[nH+]1)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-(6-bromopyridin-1-ium-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is YBRKQHNTLRHXRR-RNSXUZJQSA-O. The full InChI is InChI=1S/C12H14BrN3O/c13-9-2-1-3-10(15-9)16-12(17)11-7-4-5-8(6-7)14-11/h1-3,7-8,11,14H,4-6H2,(H,15,16,17)/p+1/t7-,8+,11-/m0/s1.
What are the key properties of (1R,3S,4S)-N-(6-bromopyridin-1-ium-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-(6-bromopyridin-1-ium-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 297.18 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-(6-bromopyridin-1-ium-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 142495938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).