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

C26H30N2O2S — CID 11464691

IUPAC(3R)-3-[7-[[(3R)-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-/m0/s1
InChIKeyMMTHNJAXFMXBNH-ZEQRLZLVSA-N
MW434.61 g/mol
LogP5.00
Rot. Bonds4

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

(3R)-3-[7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane (PubChem CID 11464691) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is (3R)-3-[7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane
PubChem CID11464691
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name(3R)-3-[7-[[(3R)-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-/m0/s1
InChIKeyMMTHNJAXFMXBNH-ZEQRLZLVSA-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 (3R)-3-[7-[[(3R)-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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane (CID 11464691) is (3R)-3-[7-[[(3R)-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 (3R)-3-[7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[7-[[(3R)-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 (3R)-3-[7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is MMTHNJAXFMXBNH-ZEQRLZLVSA-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-/m0/s1.
What are the key properties of (3R)-3-[7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane?
(3R)-3-[7-[[(3R)-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 (3R)-3-[7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 11464691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).