[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;methane

C21H28BBrN4O2 — CID 159507674

IUPAC[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;methane
SMILESBrc1ccc(N2CC3CC3C2)nc1.C.OB(O)c1ccc(N2CC3CC3C2)nc1
InChIInChI=1S/C10H13BN2O2.C10H11BrN2.CH4/c14-11(15)9-1-2-10(12-4-9)13-5-7-3-8(7)6-13;11-9-1-2-10(12-4-9)13-5-7-3-8(7)6-13;/h1-2,4,7-8,14-15H,3,5-6H2;1-2,4,7-8H,3,5-6H2;1H4
InChIKeyMAEWLRIEGVHZOI-UHFFFAOYSA-N
MW459.20 g/mol
LogP2.15
Rot. Bonds3

About [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;methane

[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;methane (PubChem CID 159507674) has the molecular formula C21H28BBrN4O2 and a molecular weight of 459.20 g/mol. Its IUPAC name is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;methane.

Molecular Properties

Compound Name[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;methane
PubChem CID159507674
Molecular FormulaC21H28BBrN4O2
Molecular Weight459.20 g/mol
Exact Mass458.15
IUPAC Name[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;methane
SMILESBrc1ccc(N2CC3CC3C2)nc1.C.OB(O)c1ccc(N2CC3CC3C2)nc1
InChIInChI=1S/C10H13BN2O2.C10H11BrN2.CH4/c14-11(15)9-1-2-10(12-4-9)13-5-7-3-8(7)6-13;11-9-1-2-10(12-4-9)13-5-7-3-8(7)6-13;/h1-2,4,7-8,14-15H,3,5-6H2;1-2,4,7-8H,3,5-6H2;1H4
InChIKeyMAEWLRIEGVHZOI-UHFFFAOYSA-N
XLogP2.15
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.20
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;methane with MolForge

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Related Compounds

3-(5-Bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid
CID 159275409
(1s,4s)-2-(5-Bromo-pyridin-2-yl)-6-methyl-2,6-diaza-bicyclo[2.2.1]heptane
CID 69075398
2-(5-Bromo-2-pyridinyl)-6-methyl-2,6-diazabicyclo[2.2.1]heptane
CID 77599094
3-(5-Bromopyridin-2-yl)-3-azabicyclo[3.1.0]hexane
CID 118961505
1-(5-Bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol
CID 159465360
[6-(3-Azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane
CID 159664678
5-bromo-N,N,4-triethylpyridin-2-amine;[6-(diethylamino)-4-ethyl-3-pyridinyl]boronic acid;4-ethylpyridin-2-amine;N,N,4-triethylpyridin-2-amine
CID 160324002
5-Bromo-2-(4-methylpiperidin-1-yl)pyridine;[6-(4-methylpiperidin-1-yl)-3-pyridinyl]boronic acid
CID 160491687
5-bromo-N,N-dimethylpyridin-2-amine;[6-(dimethylamino)-3-pyridinyl]boronic acid;methane;hydrochloride
CID 160504911
1-(5-Bromo-2-pyridinyl)-4-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 161073109
1-(5-Bromo-2-pyridinyl)-4-ethylpiperazine;1-ethyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 161873991
4-(5-Bromo-2-pyridinyl)morpholine;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine
CID 162148265

Frequently Asked Questions

What is the IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;methane?
The IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;methane (CID 159507674) is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;methane.
What is the SMILES notation for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;methane?
The canonical SMILES for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;methane is Brc1ccc(N2CC3CC3C2)nc1.C.OB(O)c1ccc(N2CC3CC3C2)nc1.
What is the InChIKey of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;methane?
The InChIKey is MAEWLRIEGVHZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BN2O2.C10H11BrN2.CH4/c14-11(15)9-1-2-10(12-4-9)13-5-7-3-8(7)6-13;11-9-1-2-10(12-4-9)13-5-7-3-8(7)6-13;/h1-2,4,7-8,14-15H,3,5-6H2;1-2,4,7-8H,3,5-6H2;1H4.
What are the key properties of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;methane?
[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;methane has a molecular weight of 459.20 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;methane is sourced from PubChem (CID 159507674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).