3-[(5-dibenzothiophen-4-yl-2-pyridinyl)oxy]-2-methyl-1-azabicyclo[2.2.2]octane

C25H24N2OS — CID 68713753

IUPAC3-[(5-dibenzothiophen-4-yl-2-pyridinyl)oxy]-2-methyl-1-azabicyclo[2.2.2]octane
SMILESCC1C(Oc2ccc(-c3cccc4c3sc3ccccc34)cn2)C2CCN1CC2
InChIInChI=1S/C25H24N2OS/c1-16-24(17-11-13-27(16)14-12-17)28-23-10-9-18(15-26-23)19-6-4-7-21-20-5-2-3-8-22(20)29-25(19)21/h2-10,15-17,24H,11-14H2,1H3
InChIKeyNUNMXMCOOYOZSB-UHFFFAOYSA-N
MW400.55 g/mol
LogP5.98
Rot. Bonds3

About 3-[(5-dibenzothiophen-4-yl-2-pyridinyl)oxy]-2-methyl-1-azabicyclo[2.2.2]octane

3-[(5-dibenzothiophen-4-yl-2-pyridinyl)oxy]-2-methyl-1-azabicyclo[2.2.2]octane (PubChem CID 68713753) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 3-[(5-dibenzothiophen-4-yl-2-pyridinyl)oxy]-2-methyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[(5-dibenzothiophen-4-yl-2-pyridinyl)oxy]-2-methyl-1-azabicyclo[2.2.2]octane
PubChem CID68713753
Molecular FormulaC25H24N2OS
Molecular Weight400.55 g/mol
Exact Mass400.16
IUPAC Name3-[(5-dibenzothiophen-4-yl-2-pyridinyl)oxy]-2-methyl-1-azabicyclo[2.2.2]octane
SMILESCC1C(Oc2ccc(-c3cccc4c3sc3ccccc34)cn2)C2CCN1CC2
InChIInChI=1S/C25H24N2OS/c1-16-24(17-11-13-27(16)14-12-17)28-23-10-9-18(15-26-23)19-6-4-7-21-20-5-2-3-8-22(20)29-25(19)21/h2-10,15-17,24H,11-14H2,1H3
InChIKeyNUNMXMCOOYOZSB-UHFFFAOYSA-N
XLogP5.98
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-dibenzothiophen-4-yl-2-pyridinyl)oxy]-2-methyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[(5-dibenzothiophen-4-yl-2-pyridinyl)oxy]-2-methyl-1-azabicyclo[2.2.2]octane (CID 68713753) is 3-[(5-dibenzothiophen-4-yl-2-pyridinyl)oxy]-2-methyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[(5-dibenzothiophen-4-yl-2-pyridinyl)oxy]-2-methyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[(5-dibenzothiophen-4-yl-2-pyridinyl)oxy]-2-methyl-1-azabicyclo[2.2.2]octane is CC1C(Oc2ccc(-c3cccc4c3sc3ccccc34)cn2)C2CCN1CC2.
What is the InChIKey of 3-[(5-dibenzothiophen-4-yl-2-pyridinyl)oxy]-2-methyl-1-azabicyclo[2.2.2]octane?
The InChIKey is NUNMXMCOOYOZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS/c1-16-24(17-11-13-27(16)14-12-17)28-23-10-9-18(15-26-23)19-6-4-7-21-20-5-2-3-8-22(20)29-25(19)21/h2-10,15-17,24H,11-14H2,1H3.
What are the key properties of 3-[(5-dibenzothiophen-4-yl-2-pyridinyl)oxy]-2-methyl-1-azabicyclo[2.2.2]octane?
3-[(5-dibenzothiophen-4-yl-2-pyridinyl)oxy]-2-methyl-1-azabicyclo[2.2.2]octane has a molecular weight of 400.55 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-dibenzothiophen-4-yl-2-pyridinyl)oxy]-2-methyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 68713753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).