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

C29H40N2OS — CID 69248460

IUPAC3-[[5-(1-benzothiophen-2-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane;octane
SMILESCC1C(Oc2ccc(-c3cc4ccccc4s3)cn2)C2CCN1CC2.CCCCCCCC
InChIInChI=1S/C21H22N2OS.C8H18/c1-14-21(15-8-10-23(14)11-9-15)24-20-7-6-17(13-22-20)19-12-16-4-2-3-5-18(16)25-19;1-3-5-7-8-6-4-2/h2-7,12-15,21H,8-11H2,1H3;3-8H2,1-2H3
InChIKeyGLVVHAQHEOHVPE-UHFFFAOYSA-N
MW464.72 g/mol
LogP8.19
Rot. Bonds8

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

3-[[5-(1-benzothiophen-2-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane;octane (PubChem CID 69248460) has the molecular formula C29H40N2OS and a molecular weight of 464.72 g/mol. Its IUPAC name is 3-[[5-(1-benzothiophen-2-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane;octane.

Molecular Properties

Compound Name3-[[5-(1-benzothiophen-2-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane;octane
PubChem CID69248460
Molecular FormulaC29H40N2OS
Molecular Weight464.72 g/mol
Exact Mass464.29
IUPAC Name3-[[5-(1-benzothiophen-2-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane;octane
SMILESCC1C(Oc2ccc(-c3cc4ccccc4s3)cn2)C2CCN1CC2.CCCCCCCC
InChIInChI=1S/C21H22N2OS.C8H18/c1-14-21(15-8-10-23(14)11-9-15)24-20-7-6-17(13-22-20)19-12-16-4-2-3-5-18(16)25-19;1-3-5-7-8-6-4-2/h2-7,12-15,21H,8-11H2,1H3;3-8H2,1-2H3
InChIKeyGLVVHAQHEOHVPE-UHFFFAOYSA-N
XLogP8.19
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[5-(1-benzothiophen-2-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane;octane with MolForge

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Related Compounds

3-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propoxy]-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
CID 10287346
(-)-(R)-2-(3-(1-(2-methoxypyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11695811
rac-2-(3-(1-(6-methoxypyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46884154
(+)-(R)-2-(3-(1-(3-methoxypyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46884120
6-methoxy-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
CID 137660689
4-[4-(4-Methoxy-2-pyridin-4-ylthieno[3,2-c]pyridin-7-yl)phenyl]morpholine
CID 56680584
3-[[6-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxy-3-pyridinyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 18397558
2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethanone
CID 25290869
(3R)-5'-(5-fluorothiophen-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
CID 11723298
2-(2-Fluoroethoxy)-5-(6-methoxy-1-benzothiophen-2-yl)pyridine
CID 46947350
2-(3-Fluoropropoxy)-5-(6-methoxy-1-benzothiophen-2-yl)pyridine
CID 46947351
5-[6-(2-Fluoroethoxy)-1-benzothiophen-2-yl]-2-methoxypyridine
CID 46947352

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-benzothiophen-2-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane;octane?
The IUPAC name of 3-[[5-(1-benzothiophen-2-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane;octane (CID 69248460) is 3-[[5-(1-benzothiophen-2-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane;octane.
What is the SMILES notation for 3-[[5-(1-benzothiophen-2-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane;octane?
The canonical SMILES for 3-[[5-(1-benzothiophen-2-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane;octane is CC1C(Oc2ccc(-c3cc4ccccc4s3)cn2)C2CCN1CC2.CCCCCCCC.
What is the InChIKey of 3-[[5-(1-benzothiophen-2-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane;octane?
The InChIKey is GLVVHAQHEOHVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS.C8H18/c1-14-21(15-8-10-23(14)11-9-15)24-20-7-6-17(13-22-20)19-12-16-4-2-3-5-18(16)25-19;1-3-5-7-8-6-4-2/h2-7,12-15,21H,8-11H2,1H3;3-8H2,1-2H3.
What are the key properties of 3-[[5-(1-benzothiophen-2-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane;octane?
3-[[5-(1-benzothiophen-2-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane;octane has a molecular weight of 464.72 g/mol, XLogP of 8.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-benzothiophen-2-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane;octane is sourced from PubChem (CID 69248460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).