(3R)-3-[5-(3-chlorophenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane

C17H18ClN3O — CID 68810032

IUPAC(3R)-3-[5-(3-chlorophenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESClc1cccc(-c2cnc(O[C@H]3CN4CCC3CC4)nc2)c1
InChIInChI=1S/C17H18ClN3O/c18-15-3-1-2-13(8-15)14-9-19-17(20-10-14)22-16-11-21-6-4-12(16)5-7-21/h1-3,8-10,12,16H,4-7,11H2/t16-/m0/s1
InChIKeyBYYXWJDAPGBQMM-INIZCTEOSA-N
MW315.80 g/mol
LogP3.27
Rot. Bonds3

About (3R)-3-[5-(3-chlorophenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane

(3R)-3-[5-(3-chlorophenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane (PubChem CID 68810032) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is (3R)-3-[5-(3-chlorophenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[5-(3-chlorophenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
PubChem CID68810032
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name(3R)-3-[5-(3-chlorophenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESClc1cccc(-c2cnc(O[C@H]3CN4CCC3CC4)nc2)c1
InChIInChI=1S/C17H18ClN3O/c18-15-3-1-2-13(8-15)14-9-19-17(20-10-14)22-16-11-21-6-4-12(16)5-7-21/h1-3,8-10,12,16H,4-7,11H2/t16-/m0/s1
InChIKeyBYYXWJDAPGBQMM-INIZCTEOSA-N
XLogP3.27
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[5-(3-chlorophenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(3-chlorophenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[5-(3-chlorophenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane (CID 68810032) is (3R)-3-[5-(3-chlorophenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[5-(3-chlorophenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[5-(3-chlorophenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane is Clc1cccc(-c2cnc(O[C@H]3CN4CCC3CC4)nc2)c1.
What is the InChIKey of (3R)-3-[5-(3-chlorophenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is BYYXWJDAPGBQMM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18ClN3O/c18-15-3-1-2-13(8-15)14-9-19-17(20-10-14)22-16-11-21-6-4-12(16)5-7-21/h1-3,8-10,12,16H,4-7,11H2/t16-/m0/s1.
What are the key properties of (3R)-3-[5-(3-chlorophenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
(3R)-3-[5-(3-chlorophenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane has a molecular weight of 315.80 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(3-chlorophenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 68810032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).