(3S)-3-[7-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane

C26H30N2O2S — CID 11293451

IUPAC(3S)-3-[7-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESc1cc2c(cc1O[C@@H]1CN3CCC1CC3)sc1cc(O[C@@H]3CN4CCC3CC4)ccc12
InChIInChI=1S/C26H30N2O2S/c1-3-21-22-4-2-20(30-24-16-28-11-7-18(24)8-12-28)14-26(22)31-25(21)13-19(1)29-23-15-27-9-5-17(23)6-10-27/h1-4,13-14,17-18,23-24H,5-12,15-16H2/t23-,24-/m1/s1
InChIKeyMMTHNJAXFMXBNH-DNQXCXABSA-N
MW434.61 g/mol
LogP5.00
Rot. Bonds4

About (3S)-3-[7-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane

(3S)-3-[7-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane (PubChem CID 11293451) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is (3S)-3-[7-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3S)-3-[7-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane
PubChem CID11293451
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name(3S)-3-[7-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESc1cc2c(cc1O[C@@H]1CN3CCC1CC3)sc1cc(O[C@@H]3CN4CCC3CC4)ccc12
InChIInChI=1S/C26H30N2O2S/c1-3-21-22-4-2-20(30-24-16-28-11-7-18(24)8-12-28)14-26(22)31-25(21)13-19(1)29-23-15-27-9-5-17(23)6-10-27/h1-4,13-14,17-18,23-24H,5-12,15-16H2/t23-,24-/m1/s1
InChIKeyMMTHNJAXFMXBNH-DNQXCXABSA-N
XLogP5.00
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[7-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane with MolForge

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Related Compounds

2-(4-Hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride
CID 10117566
4-[2-[4-[2-(3-Methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]morpholine
CID 44202270
2-(4-Hydroxycyclohexyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 10004700
1-[2-[4-(3,9-dimethoxy-6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine
CID 10673044
6-[4-(2-piperidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromen-9-ol
CID 10695170
6-[4-[2-(1-piperidinyl)ethoxy]phenyl]-6-H-[1]benzothieno[3,2-c][1]benzopyran
CID 10765621
1-[2-[4-[(6-Methoxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethyl]piperidine
CID 15429025
(R)-3-(5,5-Dioxo-5H-5lambda6-dibenzothiophen-3-yloxy)-1-aza-bicyclo[2.2.2]octane
CID 57396322
(S)-3-(5,5-Dioxo-5H-5lambda6-dibenzothiophen-3-yloxy)-1-aza-bicyclo[2.2.2]octane
CID 57399776
Desketoraloxifene
CID 10072214
1-[2-[4-[2-(4-Methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine
CID 44202273
4-[2-[4-[2-(4-Methoxyphenyl)benzothiophen-3-yl]phenoxy]ethyl]morpholine
CID 44202274

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3S)-3-[7-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane (CID 11293451) is (3S)-3-[7-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3S)-3-[7-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3S)-3-[7-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane is c1cc2c(cc1O[C@@H]1CN3CCC1CC3)sc1cc(O[C@@H]3CN4CCC3CC4)ccc12.
What is the InChIKey of (3S)-3-[7-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is MMTHNJAXFMXBNH-DNQXCXABSA-N. The full InChI is InChI=1S/C26H30N2O2S/c1-3-21-22-4-2-20(30-24-16-28-11-7-18(24)8-12-28)14-26(22)31-25(21)13-19(1)29-23-15-27-9-5-17(23)6-10-27/h1-4,13-14,17-18,23-24H,5-12,15-16H2/t23-,24-/m1/s1.
What are the key properties of (3S)-3-[7-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane?
(3S)-3-[7-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane has a molecular weight of 434.61 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 11293451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).