2-[3-hydroxy-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile

C22H25N3O2 — CID 645372

IUPAC2-[3-hydroxy-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1ccc(C2(O)CC3CCC(C2)N3c2nc(C)cc(C)c2C#N)cc1
InChIInChI=1S/C22H25N3O2/c1-14-10-15(2)24-21(20(14)13-23)25-17-6-7-18(25)12-22(26,11-17)16-4-8-19(27-3)9-5-16/h4-5,8-10,17-18,26H,6-7,11-12H2,1-3H3
InChIKeyOQMOWRZUGVMVPN-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.60
Rot. Bonds3

About 2-[3-hydroxy-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[3-hydroxy-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 645372) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[3-hydroxy-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID645372
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-[3-hydroxy-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1ccc(C2(O)CC3CCC(C2)N3c2nc(C)cc(C)c2C#N)cc1
InChIInChI=1S/C22H25N3O2/c1-14-10-15(2)24-21(20(14)13-23)25-17-6-7-18(25)12-22(26,11-17)16-4-8-19(27-3)9-5-16/h4-5,8-10,17-18,26H,6-7,11-12H2,1-3H3
InChIKeyOQMOWRZUGVMVPN-UHFFFAOYSA-N
XLogP3.60
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[3-hydroxy-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 645372) is 2-[3-hydroxy-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-hydroxy-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[3-hydroxy-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile is COc1ccc(C2(O)CC3CCC(C2)N3c2nc(C)cc(C)c2C#N)cc1.
What is the InChIKey of 2-[3-hydroxy-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is OQMOWRZUGVMVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-14-10-15(2)24-21(20(14)13-23)25-17-6-7-18(25)12-22(26,11-17)16-4-8-19(27-3)9-5-16/h4-5,8-10,17-18,26H,6-7,11-12H2,1-3H3.
What are the key properties of 2-[3-hydroxy-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile?
2-[3-hydroxy-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 363.46 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 645372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).