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

C13H15N3O — CID 135301947

IUPAC7-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
SMILESC#Cc1ccc(N2CC3COCC(C2)N3)nc1
InChIInChI=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
InChIKeyFUGWIHNIKVIJBA-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.24
Rot. Bonds1

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 Name7-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
PubChem CID135301947
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name7-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
SMILESC#Cc1ccc(N2CC3COCC(C2)N3)nc1
InChIInChI=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
InChIKeyFUGWIHNIKVIJBA-UHFFFAOYSA-N
XLogP0.24
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).