2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-cyanophenyl]pyridine-3-carbonitrile

C20H18N4O — CID 53322643

IUPAC2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-cyanophenyl]pyridine-3-carbonitrile
SMILESN#Cc1cc(OC2C[C@H]3CC[C@@H](C2)N3)cc(-c2ncccc2C#N)c1
InChIInChI=1S/C20H18N4O/c21-11-13-6-15(20-14(12-22)2-1-5-23-20)8-18(7-13)25-19-9-16-3-4-17(10-19)24-16/h1-2,5-8,16-17,19,24H,3-4,9-10H2/t16-,17+,19?
InChIKeyPQTKLDRCMUNDCS-JJTKIYQPSA-N
MW330.39 g/mol
LogP3.15
Rot. Bonds3

About 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-cyanophenyl]pyridine-3-carbonitrile

2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-cyanophenyl]pyridine-3-carbonitrile (PubChem CID 53322643) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-cyanophenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-cyanophenyl]pyridine-3-carbonitrile
PubChem CID53322643
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-cyanophenyl]pyridine-3-carbonitrile
SMILESN#Cc1cc(OC2C[C@H]3CC[C@@H](C2)N3)cc(-c2ncccc2C#N)c1
InChIInChI=1S/C20H18N4O/c21-11-13-6-15(20-14(12-22)2-1-5-23-20)8-18(7-13)25-19-9-16-3-4-17(10-19)24-16/h1-2,5-8,16-17,19,24H,3-4,9-10H2/t16-,17+,19?
InChIKeyPQTKLDRCMUNDCS-JJTKIYQPSA-N
XLogP3.15
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-cyanophenyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-cyanophenyl]pyridine-3-carbonitrile (CID 53322643) is 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-cyanophenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-cyanophenyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-cyanophenyl]pyridine-3-carbonitrile is N#Cc1cc(OC2C[C@H]3CC[C@@H](C2)N3)cc(-c2ncccc2C#N)c1.
What is the InChIKey of 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-cyanophenyl]pyridine-3-carbonitrile?
The InChIKey is PQTKLDRCMUNDCS-JJTKIYQPSA-N. The full InChI is InChI=1S/C20H18N4O/c21-11-13-6-15(20-14(12-22)2-1-5-23-20)8-18(7-13)25-19-9-16-3-4-17(10-19)24-16/h1-2,5-8,16-17,19,24H,3-4,9-10H2/t16-,17+,19?.
What are the key properties of 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-cyanophenyl]pyridine-3-carbonitrile?
2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-cyanophenyl]pyridine-3-carbonitrile has a molecular weight of 330.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-cyanophenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 53322643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).