6-(5-ethynyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane

C12H13N3 — CID 22646869

IUPAC6-(5-ethynyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
SMILESC#Cc1cncc(N2CC3CNCC32)c1
InChIInChI=1S/C12H13N3/c1-2-9-3-11(6-13-4-9)15-8-10-5-14-7-12(10)15/h1,3-4,6,10,12,14H,5,7-8H2
InChIKeyCIYRARKCUJBDET-UHFFFAOYSA-N
MW199.26 g/mol
LogP0.47
Rot. Bonds1

About 6-(5-ethynyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane

6-(5-ethynyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane (PubChem CID 22646869) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 6-(5-ethynyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name6-(5-ethynyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
PubChem CID22646869
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name6-(5-ethynyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
SMILESC#Cc1cncc(N2CC3CNCC32)c1
InChIInChI=1S/C12H13N3/c1-2-9-3-11(6-13-4-9)15-8-10-5-14-7-12(10)15/h1,3-4,6,10,12,14H,5,7-8H2
InChIKeyCIYRARKCUJBDET-UHFFFAOYSA-N
XLogP0.47
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-(5-ethynyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane?
The IUPAC name of 6-(5-ethynyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane (CID 22646869) is 6-(5-ethynyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane.
What is the SMILES notation for 6-(5-ethynyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane?
The canonical SMILES for 6-(5-ethynyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane is C#Cc1cncc(N2CC3CNCC32)c1.
What is the InChIKey of 6-(5-ethynyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane?
The InChIKey is CIYRARKCUJBDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-2-9-3-11(6-13-4-9)15-8-10-5-14-7-12(10)15/h1,3-4,6,10,12,14H,5,7-8H2.
What are the key properties of 6-(5-ethynyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane?
6-(5-ethynyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane has a molecular weight of 199.26 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-ethynyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane is sourced from PubChem (CID 22646869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).