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'}

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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).