3-(5-ethynyl-2-pyridinyl)-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane

C16H21N3 — CID 135301699

About 3-(5-ethynyl-2-pyridinyl)-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane

3-(5-ethynyl-2-pyridinyl)-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 135301699) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 3-(5-ethynyl-2-pyridinyl)-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: 3-(5-ethynyl-2-pyridinyl)-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
• PubChem CID: 135301699
• Molecular Formula: C16H21N3
• Molecular Weight: 255.37 g/mol
• Exact Mass: 255.17
• IUPAC Name: 3-(5-ethynyl-2-pyridinyl)-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
• SMILES: C#Cc1ccc(N2CC3CCC(C2)N3C(C)C)nc1
• InChI: InChI=1S/C16H21N3/c1-4-13-5-8-16(17-9-13)18-10-14-6-7-15(11-18)19(14)12(2)3/h1,5,8-9,12,14-15H,6-7,10-11H2,2-3H3
• InChIKey: CFRQQSSGIJOHFV-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	255.37
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethynyl-2-pyridinyl)-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?

The IUPAC name of 3-(5-ethynyl-2-pyridinyl)-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane (CID 135301699) is 3-(5-ethynyl-2-pyridinyl)-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane.

What is the SMILES notation for 3-(5-ethynyl-2-pyridinyl)-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?

The canonical SMILES for 3-(5-ethynyl-2-pyridinyl)-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane is C#Cc1ccc(N2CC3CCC(C2)N3C(C)C)nc1.

What is the InChIKey of 3-(5-ethynyl-2-pyridinyl)-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?

The InChIKey is CFRQQSSGIJOHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-4-13-5-8-16(17-9-13)18-10-14-6-7-15(11-18)19(14)12(2)3/h1,5,8-9,12,14-15H,6-7,10-11H2,2-3H3.

What are the key properties of 3-(5-ethynyl-2-pyridinyl)-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?

3-(5-ethynyl-2-pyridinyl)-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 255.37 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-ethynyl-2-pyridinyl)-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 135301699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).