7-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane

C13H15N3O — CID 135301947

About 7-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane

7-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane (PubChem CID 135301947) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 7-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

• Compound Name: 7-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
• PubChem CID: 135301947
• Molecular Formula: C13H15N3O
• Molecular Weight: 229.28 g/mol
• Exact Mass: 229.12
• IUPAC Name: 7-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
• SMILES: C#Cc1ccc(N2CC3COCC(C2)N3)nc1
• InChI: InChI=1S/C13H15N3O/c1-2-10-3-4-13(14-5-10)16-6-11-8-17-9-12(7-16)15-11/h1,3-5,11-12,15H,6-9H2
• InChIKey: FUGWIHNIKVIJBA-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 37.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	229.28
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane?

The IUPAC name of 7-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane (CID 135301947) is 7-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane.

What is the SMILES notation for 7-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane?

The canonical SMILES for 7-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane is C#Cc1ccc(N2CC3COCC(C2)N3)nc1.

What is the InChIKey of 7-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane?

The InChIKey is FUGWIHNIKVIJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-2-10-3-4-13(14-5-10)16-6-11-8-17-9-12(7-16)15-11/h1,3-5,11-12,15H,6-9H2.

What are the key properties of 7-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane?

7-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane has a molecular weight of 229.28 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 135301947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).