3-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]isoquinoline

C22H23N3O — CID 170567506

IUPAC3-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]isoquinoline
SMILESc1cncc(C[C@@H]2[C@@H](Oc3cc4ccccc4cn3)C3CCN2CC3)c1
InChIInChI=1S/C22H23N3O/c1-2-6-19-15-24-21(13-18(19)5-1)26-22-17-7-10-25(11-8-17)20(22)12-16-4-3-9-23-14-16/h1-6,9,13-15,17,20,22H,7-8,10-12H2/t20-,22+/m1/s1
InChIKeyKHRMJWYROCGIKU-IRLDBZIGSA-N
MW345.45 g/mol
LogP3.71
Rot. Bonds4

About 3-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]isoquinoline

3-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]isoquinoline (PubChem CID 170567506) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]isoquinoline.

Molecular Properties

Compound Name3-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]isoquinoline
PubChem CID170567506
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name3-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]isoquinoline
SMILESc1cncc(C[C@@H]2[C@@H](Oc3cc4ccccc4cn3)C3CCN2CC3)c1
InChIInChI=1S/C22H23N3O/c1-2-6-19-15-24-21(13-18(19)5-1)26-22-17-7-10-25(11-8-17)20(22)12-16-4-3-9-23-14-16/h1-6,9,13-15,17,20,22H,7-8,10-12H2/t20-,22+/m1/s1
InChIKeyKHRMJWYROCGIKU-IRLDBZIGSA-N
XLogP3.71
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]isoquinoline?
The IUPAC name of 3-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]isoquinoline (CID 170567506) is 3-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]isoquinoline.
What is the SMILES notation for 3-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]isoquinoline?
The canonical SMILES for 3-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]isoquinoline is c1cncc(C[C@@H]2[C@@H](Oc3cc4ccccc4cn3)C3CCN2CC3)c1.
What is the InChIKey of 3-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]isoquinoline?
The InChIKey is KHRMJWYROCGIKU-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H23N3O/c1-2-6-19-15-24-21(13-18(19)5-1)26-22-17-7-10-25(11-8-17)20(22)12-16-4-3-9-23-14-16/h1-6,9,13-15,17,20,22H,7-8,10-12H2/t20-,22+/m1/s1.
What are the key properties of 3-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]isoquinoline?
3-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]isoquinoline has a molecular weight of 345.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]isoquinoline is sourced from PubChem (CID 170567506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).