3-ethynyl-3-[(3-ethynyl-1-azabicyclo[2.2.2]octan-3-yl)methoxymethyl]-1-azabicyclo[2.2.2]octane

C20H28N2O — CID 141066428

IUPAC3-ethynyl-3-[(3-ethynyl-1-azabicyclo[2.2.2]octan-3-yl)methoxymethyl]-1-azabicyclo[2.2.2]octane
SMILESC#CC1(COCC2(C#C)CN3CCC2CC3)CN2CCC1CC2
InChIInChI=1S/C20H28N2O/c1-3-19(13-21-9-5-17(19)6-10-21)15-23-16-20(4-2)14-22-11-7-18(20)8-12-22/h1-2,17-18H,5-16H2
InChIKeyYLAJTDRVEPZBDH-UHFFFAOYSA-N
MW312.46 g/mol
LogP1.69
Rot. Bonds4

About 3-ethynyl-3-[(3-ethynyl-1-azabicyclo[2.2.2]octan-3-yl)methoxymethyl]-1-azabicyclo[2.2.2]octane

3-ethynyl-3-[(3-ethynyl-1-azabicyclo[2.2.2]octan-3-yl)methoxymethyl]-1-azabicyclo[2.2.2]octane (PubChem CID 141066428) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 3-ethynyl-3-[(3-ethynyl-1-azabicyclo[2.2.2]octan-3-yl)methoxymethyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-ethynyl-3-[(3-ethynyl-1-azabicyclo[2.2.2]octan-3-yl)methoxymethyl]-1-azabicyclo[2.2.2]octane
PubChem CID141066428
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name3-ethynyl-3-[(3-ethynyl-1-azabicyclo[2.2.2]octan-3-yl)methoxymethyl]-1-azabicyclo[2.2.2]octane
SMILESC#CC1(COCC2(C#C)CN3CCC2CC3)CN2CCC1CC2
InChIInChI=1S/C20H28N2O/c1-3-19(13-21-9-5-17(19)6-10-21)15-23-16-20(4-2)14-22-11-7-18(20)8-12-22/h1-2,17-18H,5-16H2
InChIKeyYLAJTDRVEPZBDH-UHFFFAOYSA-N
XLogP1.69
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.69
H-Bond Donors ≤ 50
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 3-ethynyl-3-[(3-ethynyl-1-azabicyclo[2.2.2]octan-3-yl)methoxymethyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-ethynyl-3-[(3-ethynyl-1-azabicyclo[2.2.2]octan-3-yl)methoxymethyl]-1-azabicyclo[2.2.2]octane (CID 141066428) is 3-ethynyl-3-[(3-ethynyl-1-azabicyclo[2.2.2]octan-3-yl)methoxymethyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-ethynyl-3-[(3-ethynyl-1-azabicyclo[2.2.2]octan-3-yl)methoxymethyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-ethynyl-3-[(3-ethynyl-1-azabicyclo[2.2.2]octan-3-yl)methoxymethyl]-1-azabicyclo[2.2.2]octane is C#CC1(COCC2(C#C)CN3CCC2CC3)CN2CCC1CC2.
What is the InChIKey of 3-ethynyl-3-[(3-ethynyl-1-azabicyclo[2.2.2]octan-3-yl)methoxymethyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is YLAJTDRVEPZBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-3-19(13-21-9-5-17(19)6-10-21)15-23-16-20(4-2)14-22-11-7-18(20)8-12-22/h1-2,17-18H,5-16H2.
What are the key properties of 3-ethynyl-3-[(3-ethynyl-1-azabicyclo[2.2.2]octan-3-yl)methoxymethyl]-1-azabicyclo[2.2.2]octane?
3-ethynyl-3-[(3-ethynyl-1-azabicyclo[2.2.2]octan-3-yl)methoxymethyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 312.46 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-3-[(3-ethynyl-1-azabicyclo[2.2.2]octan-3-yl)methoxymethyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 141066428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).