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

C14H17BrN2O — CID 65320580

IUPAC2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-bromo-2-pyridinyl)methanone
SMILESO=C(c1ccc(Br)cn1)N1CCCC2CCCC21
InChIInChI=1S/C14H17BrN2O/c15-11-6-7-12(16-9-11)14(18)17-8-2-4-10-3-1-5-13(10)17/h6-7,9-10,13H,1-5,8H2
InChIKeyXKFZYOYROBIJQL-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.25
Rot. Bonds1

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

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-bromo-2-pyridinyl)methanone (PubChem CID 65320580) 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-(5-bromo-2-pyridinyl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-bromo-2-pyridinyl)methanone
PubChem CID65320580
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-bromo-2-pyridinyl)methanone
SMILESO=C(c1ccc(Br)cn1)N1CCCC2CCCC21
InChIInChI=1S/C14H17BrN2O/c15-11-6-7-12(16-9-11)14(18)17-8-2-4-10-3-1-5-13(10)17/h6-7,9-10,13H,1-5,8H2
InChIKeyXKFZYOYROBIJQL-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

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

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Related Compounds

2-[1-(5-bromopyridine-2-carbonyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79547562
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-(methylamino)-2-pyridinyl]methanone
CID 104641595
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120689002
(5-bromo-2-pyridinyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028277
(5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 62998965
1-(5-bromopyridine-2-carbonyl)-N-methylpyrrolidine-2-carboxamide
CID 62953067
(5-bromo-2-pyridinyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62958660
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-aminopyrazin-2-yl)methanone
CID 113381911
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-chloropyrazin-2-yl)methanone
CID 107257889
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone
CID 82747718
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone
CID 113344267
[2-(aminomethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone
CID 62957995

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-bromo-2-pyridinyl)methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-bromo-2-pyridinyl)methanone (CID 65320580) is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-bromo-2-pyridinyl)methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-bromo-2-pyridinyl)methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-bromo-2-pyridinyl)methanone is O=C(c1ccc(Br)cn1)N1CCCC2CCCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-bromo-2-pyridinyl)methanone?
The InChIKey is XKFZYOYROBIJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c15-11-6-7-12(16-9-11)14(18)17-8-2-4-10-3-1-5-13(10)17/h6-7,9-10,13H,1-5,8H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-bromo-2-pyridinyl)methanone?
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-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-(5-bromo-2-pyridinyl)methanone is sourced from PubChem (CID 65320580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).