3-[5-(6-chlorocyclohexa-1,3-dien-1-yl)oxy-3-pyridinyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonane

C17H20ClN3O2 — CID 91607072

IUPAC3-[5-(6-chlorocyclohexa-1,3-dien-1-yl)oxy-3-pyridinyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonane
SMILESClC1CC=CC=C1Oc1cncc(N2CC3COC(CN3)C2)c1
InChIInChI=1S/C17H20ClN3O2/c18-16-3-1-2-4-17(16)23-14-5-13(6-19-7-14)21-9-12-11-22-15(10-21)8-20-12/h1-2,4-7,12,15-16,20H,3,8-11H2
InChIKeyYRWUURUOQNWMKU-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.09
Rot. Bonds3

About 3-[5-(6-chlorocyclohexa-1,3-dien-1-yl)oxy-3-pyridinyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonane

3-[5-(6-chlorocyclohexa-1,3-dien-1-yl)oxy-3-pyridinyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonane (PubChem CID 91607072) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-[5-(6-chlorocyclohexa-1,3-dien-1-yl)oxy-3-pyridinyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name3-[5-(6-chlorocyclohexa-1,3-dien-1-yl)oxy-3-pyridinyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonane
PubChem CID91607072
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name3-[5-(6-chlorocyclohexa-1,3-dien-1-yl)oxy-3-pyridinyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonane
SMILESClC1CC=CC=C1Oc1cncc(N2CC3COC(CN3)C2)c1
InChIInChI=1S/C17H20ClN3O2/c18-16-3-1-2-4-17(16)23-14-5-13(6-19-7-14)21-9-12-11-22-15(10-21)8-20-12/h1-2,4-7,12,15-16,20H,3,8-11H2
InChIKeyYRWUURUOQNWMKU-UHFFFAOYSA-N
XLogP2.09
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane
CID 22573918
3-[5-(3,4-dimethoxyphenoxy)-3-pyridinyl]-3,6-diazabicyclo[3.2.2]nonane
CID 22045886
3-[5-(2-methylpropoxy)-3-pyridinyl]-3,6-diazabicyclo[3.2.2]nonane
CID 18432727
(1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane
CID 12016228
3-(5-methoxy-3-pyridinyl)-3-azabicyclo[3.1.0]hexane
CID 143976869
3-[5-(3-methoxyphenoxy)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.1]octane
CID 22045861
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-morpholin-4-yl-3-pyridinyl)oxy]benzamide
CID 18383816
3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane
CID 89166013
N-(2-azabicyclo[2.2.1]heptan-5-yl)-4-[(5-chloro-3-pyridinyl)oxy]benzamide
CID 22573509
1-(5-methoxy-3-pyridinyl)piperazine;dihydrochloride
CID 126809385
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridin-3-ol;hydrochloride
CID 56663664
(5S)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane
CID 143976866

Frequently Asked Questions

What is the IUPAC name of 3-[5-(6-chlorocyclohexa-1,3-dien-1-yl)oxy-3-pyridinyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonane?
The IUPAC name of 3-[5-(6-chlorocyclohexa-1,3-dien-1-yl)oxy-3-pyridinyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonane (CID 91607072) is 3-[5-(6-chlorocyclohexa-1,3-dien-1-yl)oxy-3-pyridinyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for 3-[5-(6-chlorocyclohexa-1,3-dien-1-yl)oxy-3-pyridinyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonane?
The canonical SMILES for 3-[5-(6-chlorocyclohexa-1,3-dien-1-yl)oxy-3-pyridinyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonane is ClC1CC=CC=C1Oc1cncc(N2CC3COC(CN3)C2)c1.
What is the InChIKey of 3-[5-(6-chlorocyclohexa-1,3-dien-1-yl)oxy-3-pyridinyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonane?
The InChIKey is YRWUURUOQNWMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c18-16-3-1-2-4-17(16)23-14-5-13(6-19-7-14)21-9-12-11-22-15(10-21)8-20-12/h1-2,4-7,12,15-16,20H,3,8-11H2.
What are the key properties of 3-[5-(6-chlorocyclohexa-1,3-dien-1-yl)oxy-3-pyridinyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonane?
3-[5-(6-chlorocyclohexa-1,3-dien-1-yl)oxy-3-pyridinyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonane has a molecular weight of 333.82 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-chlorocyclohexa-1,3-dien-1-yl)oxy-3-pyridinyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 91607072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).