8-benzyl-3-(5-chloro-3-pyridinyl)-8-oxido-8-azoniabicyclo[3.2.1]octane-3-carbonitrile

C20H20ClN3O — CID 56985013

IUPAC8-benzyl-3-(5-chloro-3-pyridinyl)-8-oxido-8-azoniabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1(c2cncc(Cl)c2)CC2CCC(C1)[N+]2([O-])Cc1ccccc1
InChIInChI=1S/C20H20ClN3O/c21-17-8-16(11-23-12-17)20(14-22)9-18-6-7-19(10-20)24(18,25)13-15-4-2-1-3-5-15/h1-5,8,11-12,18-19H,6-7,9-10,13H2
InChIKeyYZVJQYOQBAWDQD-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.34
Rot. Bonds3

About 8-benzyl-3-(5-chloro-3-pyridinyl)-8-oxido-8-azoniabicyclo[3.2.1]octane-3-carbonitrile

8-benzyl-3-(5-chloro-3-pyridinyl)-8-oxido-8-azoniabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 56985013) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 8-benzyl-3-(5-chloro-3-pyridinyl)-8-oxido-8-azoniabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name8-benzyl-3-(5-chloro-3-pyridinyl)-8-oxido-8-azoniabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID56985013
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name8-benzyl-3-(5-chloro-3-pyridinyl)-8-oxido-8-azoniabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1(c2cncc(Cl)c2)CC2CCC(C1)[N+]2([O-])Cc1ccccc1
InChIInChI=1S/C20H20ClN3O/c21-17-8-16(11-23-12-17)20(14-22)9-18-6-7-19(10-20)24(18,25)13-15-4-2-1-3-5-15/h1-5,8,11-12,18-19H,6-7,9-10,13H2
InChIKeyYZVJQYOQBAWDQD-UHFFFAOYSA-N
XLogP4.34
TPSA59.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

potassium 4-[[3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate
CID 70025204
3-(5-chloro-3-pyridinyl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 18520001
3-(5-chloro-3-pyridinyl)-8-[2-phenyl-2-(propan-2-ylamino)propyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 18519993
1-(5-bromo-3-pyridinyl)-3-(phenylmethoxymethyl)cyclobutane-1-carbonitrile
CID 175924115
3-(5-chloro-3-pyridinyl)-8-(3,3-difluoroprop-2-enyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 18519952
3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octane-8-carbodithioic acid
CID 18519957
3-(5-chloro-3-pyridinyl)-8-(2,3,4,5,6-pentafluorophenyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 18519959
3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 71208926
1-phenyl-3-(pyridin-4-ylmethylamino)cyclobutane-1-carbonitrile
CID 64904841
(1S,5S)-3-amino-8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 98052462
3-amino-8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 66774815
3-[2-(cyclopropylmethoxy)ethylamino]-1-phenylcyclobutane-1-carbonitrile
CID 102612701

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-(5-chloro-3-pyridinyl)-8-oxido-8-azoniabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 8-benzyl-3-(5-chloro-3-pyridinyl)-8-oxido-8-azoniabicyclo[3.2.1]octane-3-carbonitrile (CID 56985013) is 8-benzyl-3-(5-chloro-3-pyridinyl)-8-oxido-8-azoniabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 8-benzyl-3-(5-chloro-3-pyridinyl)-8-oxido-8-azoniabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 8-benzyl-3-(5-chloro-3-pyridinyl)-8-oxido-8-azoniabicyclo[3.2.1]octane-3-carbonitrile is N#CC1(c2cncc(Cl)c2)CC2CCC(C1)[N+]2([O-])Cc1ccccc1.
What is the InChIKey of 8-benzyl-3-(5-chloro-3-pyridinyl)-8-oxido-8-azoniabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is YZVJQYOQBAWDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c21-17-8-16(11-23-12-17)20(14-22)9-18-6-7-19(10-20)24(18,25)13-15-4-2-1-3-5-15/h1-5,8,11-12,18-19H,6-7,9-10,13H2.
What are the key properties of 8-benzyl-3-(5-chloro-3-pyridinyl)-8-oxido-8-azoniabicyclo[3.2.1]octane-3-carbonitrile?
8-benzyl-3-(5-chloro-3-pyridinyl)-8-oxido-8-azoniabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 353.85 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-(5-chloro-3-pyridinyl)-8-oxido-8-azoniabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 56985013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).