5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile

C21H23N3O2 — CID 171961087

IUPAC5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile
SMILESCc1cc(C2(O)CC3COCC(C2)N3Cc2ccccc2)cnc1C#N
InChIInChI=1S/C21H23N3O2/c1-15-7-17(11-23-20(15)10-22)21(25)8-18-13-26-14-19(9-21)24(18)12-16-5-3-2-4-6-16/h2-7,11,18-19,25H,8-9,12-14H2,1H3
InChIKeyTVAIRBLKVHKYSX-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.51
Rot. Bonds3

About 5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile

5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile (PubChem CID 171961087) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile
PubChem CID171961087
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile
SMILESCc1cc(C2(O)CC3COCC(C2)N3Cc2ccccc2)cnc1C#N
InChIInChI=1S/C21H23N3O2/c1-15-7-17(11-23-20(15)10-22)21(25)8-18-13-26-14-19(9-21)24(18)12-16-5-3-2-4-6-16/h2-7,11,18-19,25H,8-9,12-14H2,1H3
InChIKeyTVAIRBLKVHKYSX-UHFFFAOYSA-N
XLogP2.51
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile
CID 171961086
9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958520
9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171964493
9-benzyl-7-(1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952968
4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile
CID 171956747
9-benzyl-7-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965074
2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile
CID 171954058
9-benzyl-7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965098
9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953338
9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952918
9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171957196
9-benzyl-7-(2,6-dimethyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171957910

Frequently Asked Questions

What is the IUPAC name of 5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile (CID 171961087) is 5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile is Cc1cc(C2(O)CC3COCC(C2)N3Cc2ccccc2)cnc1C#N.
What is the InChIKey of 5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile?
The InChIKey is TVAIRBLKVHKYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15-7-17(11-23-20(15)10-22)21(25)8-18-13-26-14-19(9-21)24(18)12-16-5-3-2-4-6-16/h2-7,11,18-19,25H,8-9,12-14H2,1H3.
What are the key properties of 5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile?
5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile has a molecular weight of 349.43 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 171961087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).