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

C₂₀H₂₄BBrN₄O₂ — CID 159664678

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

[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 159664678) has the molecular formula C₂₀H₂₄BBrN₄O₂ and a molecular weight of 443.15 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.

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
• PubChem CID: 159664678
• Molecular Formula: C₂₀H₂₄BBrN₄O₂
• Molecular Weight: 443.15 g/mol
• Exact Mass: 442.12
• 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
• SMILES: Brc1ccc(N2CC3CC3C2)nc1.OB(O)c1ccc(N2CC3CC3C2)nc1
• InChI: InChI=1S/C10H13BN2O2.C10H11BrN2/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
• InChIKey: MTGDUZZWOGZXER-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 72.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.15
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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?

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 (CID 159664678) 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.

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?

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 is Brc1ccc(N2CC3CC3C2)nc1.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?

The InChIKey is MTGDUZZWOGZXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BN2O2.C10H11BrN2/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.

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?

[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 443.15 g/mol, XLogP of 1.52, 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 is sourced from PubChem (CID 159664678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159664678 — identifiers, structure, computed properties (public domain)

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