4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

C21H26N4O — CID 72893271

IUPAC4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
SMILESO=C(CCCc1ccccc1)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C21H26N4O/c26-20(9-4-8-17-6-2-1-3-7-17)25-15-18-10-11-19(25)16-24(14-18)21-22-12-5-13-23-21/h1-3,5-7,12-13,18-19H,4,8-11,14-16H2/t18-,19+/m0/s1
InChIKeyOHLJXGXIQAXFFF-RBUKOAKNSA-N
MW350.47 g/mol
LogP2.93
Rot. Bonds5

About 4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one (PubChem CID 72893271) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
PubChem CID72893271
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
SMILESO=C(CCCc1ccccc1)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C21H26N4O/c26-20(9-4-8-17-6-2-1-3-7-17)25-15-18-10-11-19(25)16-24(14-18)21-22-12-5-13-23-21/h1-3,5-7,12-13,18-19H,4,8-11,14-16H2/t18-,19+/m0/s1
InChIKeyOHLJXGXIQAXFFF-RBUKOAKNSA-N
XLogP2.93
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R,5S)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one
CID 133134019
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72860805
2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone
CID 156604902
[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 72877934
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72877031
N-[4-oxo-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butyl]acetamide
CID 72878379
1-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-pyrazol-1-ylbutan-1-one
CID 90647346
1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 133119295
3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133118031
6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione
CID 72878538
1-[2-oxo-2-[3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-2-one
CID 156604233
(1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133119782

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one (CID 72893271) is 4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one is O=C(CCCc1ccccc1)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2.
What is the InChIKey of 4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one?
The InChIKey is OHLJXGXIQAXFFF-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H26N4O/c26-20(9-4-8-17-6-2-1-3-7-17)25-15-18-10-11-19(25)16-24(14-18)21-22-12-5-13-23-21/h1-3,5-7,12-13,18-19H,4,8-11,14-16H2/t18-,19+/m0/s1.
What are the key properties of 4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one?
4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one has a molecular weight of 350.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one is sourced from PubChem (CID 72893271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).