3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane

C18H21N3O — CID 22573918

IUPAC3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane
SMILESc1ccc(Oc2cncc(N3CC4CNCC(C4)C3)c2)cc1
InChIInChI=1S/C18H21N3O/c1-2-4-17(5-3-1)22-18-7-16(10-20-11-18)21-12-14-6-15(13-21)9-19-8-14/h1-5,7,10-11,14-15,19H,6,8-9,12-13H2
InChIKeyBPEHVDJRIBRLLY-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.92
Rot. Bonds3

About 3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane

3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 22573918) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane
PubChem CID22573918
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane
SMILESc1ccc(Oc2cncc(N3CC4CNCC(C4)C3)c2)cc1
InChIInChI=1S/C18H21N3O/c1-2-4-17(5-3-1)22-18-7-16(10-20-11-18)21-12-14-6-15(13-21)9-19-8-14/h1-5,7,10-11,14-15,19H,6,8-9,12-13H2
InChIKeyBPEHVDJRIBRLLY-UHFFFAOYSA-N
XLogP2.92
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 70991143
3-[5-(3-methoxyphenoxy)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.1]octane
CID 22045861
6-(5-phenoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 57486305
3-[5-(3,4-dimethoxyphenoxy)-3-pyridinyl]-3,6-diazabicyclo[3.2.2]nonane
CID 22045886
(1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane
CID 12016228
8-(5-phenoxy-3-pyridinyl)-4-azabicyclo[5.2.1]decane
CID 57485584
3-(5-methoxy-3-pyridinyl)-3-azabicyclo[3.1.0]hexane
CID 143976869
3-[5-(2-methylbutoxy)-3-pyridinyl]-3-azabicyclo[3.2.1]octane
CID 91456410
3-phenoxy-5-[(E)-2-piperidin-4-ylethenyl]pyridine
CID 10016526
3-[5-(2-methylpropoxy)-3-pyridinyl]-3,6-diazabicyclo[3.2.2]nonane
CID 18432727
[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-3-ylmethanone
CID 72698066
6-(5-iodo-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane
CID 18432735

Frequently Asked Questions

What is the IUPAC name of 3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane (CID 22573918) is 3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane is c1ccc(Oc2cncc(N3CC4CNCC(C4)C3)c2)cc1.
What is the InChIKey of 3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is BPEHVDJRIBRLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-2-4-17(5-3-1)22-18-7-16(10-20-11-18)21-12-14-6-15(13-21)9-19-8-14/h1-5,7,10-11,14-15,19H,6,8-9,12-13H2.
What are the key properties of 3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane?
3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 295.39 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 22573918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).