2-[2-(5-methoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane

C14H16N2O — CID 22219832

IUPAC2-[2-(5-methoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane
SMILESCOc1cncc(C#CC2CC3CCC2N3)c1
InChIInChI=1S/C14H16N2O/c1-17-13-6-10(8-15-9-13)2-3-11-7-12-4-5-14(11)16-12/h6,8-9,11-12,14,16H,4-5,7H2,1H3
InChIKeyVMRFUPMEEVYGFV-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.58
Rot. Bonds1

About 2-[2-(5-methoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane

2-[2-(5-methoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane (PubChem CID 22219832) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[2-(5-methoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-(5-methoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane
PubChem CID22219832
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name2-[2-(5-methoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane
SMILESCOc1cncc(C#CC2CC3CCC2N3)c1
InChIInChI=1S/C14H16N2O/c1-17-13-6-10(8-15-9-13)2-3-11-7-12-4-5-14(11)16-12/h6,8-9,11-12,14,16H,4-5,7H2,1H3
InChIKeyVMRFUPMEEVYGFV-UHFFFAOYSA-N
XLogP1.58
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-fluorophenyl)ethynyl]-5-methoxypyridine
CID 67047635
3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine
CID 67047963
(1R,2R,4S)-2-(5-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 11369535
3-(5-methoxy-3-pyridinyl)-3-azabicyclo[3.1.0]hexane
CID 143976869
3-[(2S)-aziridin-2-yl]-5-methoxypyridine
CID 55263273
(2Z)-2-[(5-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octane
CID 18461073
3-methoxy-5-[(2R)-pyrrolidin-2-yl]pyridine
CID 130624742
[5-(2-cyclopropylethynyl)-3-pyridinyl]methanamine
CID 122242660
2-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
CID 115030238
3-chloro-5-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 67047870
4-(5-methoxy-3-pyridinyl)azepane
CID 83261496
2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 56839992

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-(5-methoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane (CID 22219832) is 2-[2-(5-methoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-(5-methoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-(5-methoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane is COc1cncc(C#CC2CC3CCC2N3)c1.
What is the InChIKey of 2-[2-(5-methoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane?
The InChIKey is VMRFUPMEEVYGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-17-13-6-10(8-15-9-13)2-3-11-7-12-4-5-14(11)16-12/h6,8-9,11-12,14,16H,4-5,7H2,1H3.
What are the key properties of 2-[2-(5-methoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane?
2-[2-(5-methoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane has a molecular weight of 228.29 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 22219832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).