3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

C22H25N3O2 — CID 133118031

IUPAC3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESO=C(c1cccnc1)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C22H25N3O2/c26-21(11-9-17-5-2-1-3-6-17)25-15-18-8-10-20(25)16-24(14-18)22(27)19-7-4-12-23-13-19/h1-7,12-13,18,20H,8-11,14-16H2/t18-,20+/m1/s1
InChIKeyWOJUXEMQCMPEOX-QUCCMNQESA-N
MW363.46 g/mol
LogP2.78
Rot. Bonds4

About 3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (PubChem CID 133118031) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
PubChem CID133118031
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESO=C(c1cccnc1)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C22H25N3O2/c26-21(11-9-17-5-2-1-3-6-17)25-15-18-8-10-20(25)16-24(14-18)22(27)19-7-4-12-23-13-19/h1-7,12-13,18,20H,8-11,14-16H2/t18-,20+/m1/s1
InChIKeyWOJUXEMQCMPEOX-QUCCMNQESA-N
XLogP2.78
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 156603609
1-[(1R,5S)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one
CID 133134019
3-(3,5-dimethylpyrazolidin-4-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133134138
pyridin-3-yl-[(1R,5S)-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 164643415
(1R,5S)-N-propan-2-yl-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 133133397
2-phenoxy-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133115402
2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72933484
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
CID 72891368
3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72939006
1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 72845664
1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone
CID 156606550
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

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (CID 133118031) is 3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is O=C(c1cccnc1)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCc1ccccc1)C2.
What is the InChIKey of 3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The InChIKey is WOJUXEMQCMPEOX-QUCCMNQESA-N. The full InChI is InChI=1S/C22H25N3O2/c26-21(11-9-17-5-2-1-3-6-17)25-15-18-8-10-20(25)16-24(14-18)22(27)19-7-4-12-23-13-19/h1-7,12-13,18,20H,8-11,14-16H2/t18-,20+/m1/s1.
What are the key properties of 3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one has a molecular weight of 363.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is sourced from PubChem (CID 133118031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).