2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone

C14H17BrN2O — CID 113344267

IUPAC2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone
SMILESO=C(c1cccc(Br)n1)N1CCCC2CCCC21
InChIInChI=1S/C14H17BrN2O/c15-13-8-2-6-11(16-13)14(18)17-9-3-5-10-4-1-7-12(10)17/h2,6,8,10,12H,1,3-5,7,9H2
InChIKeyAFCLLLSALAJTCO-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.25
Rot. Bonds1

About 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone (PubChem CID 113344267) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone
PubChem CID113344267
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone
SMILESO=C(c1cccc(Br)n1)N1CCCC2CCCC21
InChIInChI=1S/C14H17BrN2O/c15-13-8-2-6-11(16-13)14(18)17-9-3-5-10-4-1-7-12(10)17/h2,6,8,10,12H,1,3-5,7,9H2
InChIKeyAFCLLLSALAJTCO-UHFFFAOYSA-N
XLogP3.25
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(6-fluoro-2-pyridinyl)methanone
CID 113323386
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-hydrazinyl-2-pyridinyl)methanone
CID 65322341
(2-cyclohexylpyrrolidin-1-yl)-(6-fluoro-2-pyridinyl)methanone
CID 115497518
(6-amino-2-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone;hydrochloride
CID 119999048
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(4-methylphenyl)-2-pyridinyl]methanone
CID 58210713
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone
CID 58210834
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[6-(propylamino)-2-pyridinyl]methanone
CID 65322102
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-bromo-2-pyridinyl)methanone
CID 65320580
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone
CID 113351404
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120689002
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone
CID 58210908
(3R)-1-(6-bromopyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 114037544

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone (CID 113344267) is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone is O=C(c1cccc(Br)n1)N1CCCC2CCCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone?
The InChIKey is AFCLLLSALAJTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c15-13-8-2-6-11(16-13)14(18)17-9-3-5-10-4-1-7-12(10)17/h2,6,8,10,12H,1,3-5,7,9H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone?
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone has a molecular weight of 309.21 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 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone is sourced from PubChem (CID 113344267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).