3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

C22H26ClN3O — CID 72939006

IUPAC3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)N1C[C@H]2CC[C@@H]1CN(Cc1cccnc1)C2
InChIInChI=1S/C22H26ClN3O/c23-20-7-3-17(4-8-20)6-10-22(27)26-15-19-5-9-21(26)16-25(14-19)13-18-2-1-11-24-12-18/h1-4,7-8,11-12,19,21H,5-6,9-10,13-16H2/t19-,21+/m0/s1
InChIKeyCWNCMWAUBJJUPY-PZJWPPBQSA-N
MW383.92 g/mol
LogP3.79
Rot. Bonds5

About 3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (PubChem CID 72939006) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
PubChem CID72939006
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)N1C[C@H]2CC[C@@H]1CN(Cc1cccnc1)C2
InChIInChI=1S/C22H26ClN3O/c23-20-7-3-17(4-8-20)6-10-22(27)26-15-19-5-9-21(26)16-25(14-19)13-18-2-1-11-24-12-18/h1-4,7-8,11-12,19,21H,5-6,9-10,13-16H2/t19-,21+/m0/s1
InChIKeyCWNCMWAUBJJUPY-PZJWPPBQSA-N
XLogP3.79
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72883751
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 72882321
3-(2-amino-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72850786
3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione
CID 72837379
3-(2-methylimidazol-1-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72932678
(4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70766561
(3-fluoro-4-pyridinyl)-[(1R,5S)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 155548788
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 72927087
2-(3-methylphenoxy)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72919617
(2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 156605061
3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133118031
(5-methyl-1,2-oxazol-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70755585

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (CID 72939006) is 3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is O=C(CCc1ccc(Cl)cc1)N1C[C@H]2CC[C@@H]1CN(Cc1cccnc1)C2.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The InChIKey is CWNCMWAUBJJUPY-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H26ClN3O/c23-20-7-3-17(4-8-20)6-10-22(27)26-15-19-5-9-21(26)16-25(14-19)13-18-2-1-11-24-12-18/h1-4,7-8,11-12,19,21H,5-6,9-10,13-16H2/t19-,21+/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one has a molecular weight of 383.92 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is sourced from PubChem (CID 72939006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).