2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6-(2-cyanophenyl)pyridine-4-carbonitrile

C20H18N4O — CID 53317411

IUPAC2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6-(2-cyanophenyl)pyridine-4-carbonitrile
SMILESN#Cc1cc(OC2C[C@H]3CC[C@@H](C2)N3)nc(-c2ccccc2C#N)c1
InChIInChI=1S/C20H18N4O/c21-11-13-7-19(18-4-2-1-3-14(18)12-22)24-20(8-13)25-17-9-15-5-6-16(10-17)23-15/h1-4,7-8,15-17,23H,5-6,9-10H2/t15-,16+,17?
InChIKeyQOSPLNXOHCYGSB-SJPCQFCGSA-N
MW330.39 g/mol
LogP3.15
Rot. Bonds3

About 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6-(2-cyanophenyl)pyridine-4-carbonitrile

2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6-(2-cyanophenyl)pyridine-4-carbonitrile (PubChem CID 53317411) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6-(2-cyanophenyl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6-(2-cyanophenyl)pyridine-4-carbonitrile
PubChem CID53317411
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6-(2-cyanophenyl)pyridine-4-carbonitrile
SMILESN#Cc1cc(OC2C[C@H]3CC[C@@H](C2)N3)nc(-c2ccccc2C#N)c1
InChIInChI=1S/C20H18N4O/c21-11-13-7-19(18-4-2-1-3-14(18)12-22)24-20(8-13)25-17-9-15-5-6-16(10-17)23-15/h1-4,7-8,15-17,23H,5-6,9-10H2/t15-,16+,17?
InChIKeyQOSPLNXOHCYGSB-SJPCQFCGSA-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-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6-(2-cyanophenyl)pyridine-4-carbonitrile?
The IUPAC name of 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6-(2-cyanophenyl)pyridine-4-carbonitrile (CID 53317411) is 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6-(2-cyanophenyl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6-(2-cyanophenyl)pyridine-4-carbonitrile?
The canonical SMILES for 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6-(2-cyanophenyl)pyridine-4-carbonitrile is N#Cc1cc(OC2C[C@H]3CC[C@@H](C2)N3)nc(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6-(2-cyanophenyl)pyridine-4-carbonitrile?
The InChIKey is QOSPLNXOHCYGSB-SJPCQFCGSA-N. The full InChI is InChI=1S/C20H18N4O/c21-11-13-7-19(18-4-2-1-3-14(18)12-22)24-20(8-13)25-17-9-15-5-6-16(10-17)23-15/h1-4,7-8,15-17,23H,5-6,9-10H2/t15-,16+,17?.
What are the key properties of 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6-(2-cyanophenyl)pyridine-4-carbonitrile?
2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6-(2-cyanophenyl)pyridine-4-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-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6-(2-cyanophenyl)pyridine-4-carbonitrile is sourced from PubChem (CID 53317411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).