1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one

C20H27N3O2 — CID 72891368

IUPAC1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
SMILESO=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCc1ccncc1)C2
InChIInChI=1S/C20H27N3O2/c24-19(7-5-15-8-10-21-11-9-15)23-13-16-4-6-18(23)14-22(12-16)20(25)17-2-1-3-17/h8-11,16-18H,1-7,12-14H2/t16-,18+/m0/s1
InChIKeyUYHJBXQQXIFDRF-FUHWJXTLSA-N
MW341.46 g/mol
LogP2.26
Rot. Bonds4

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

1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 72891368) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
PubChem CID72891368
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
SMILESO=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCc1ccncc1)C2
InChIInChI=1S/C20H27N3O2/c24-19(7-5-15-8-10-21-11-9-15)23-13-16-4-6-18(23)14-22(12-16)20(25)17-2-1-3-17/h8-11,16-18H,1-7,12-14H2/t16-,18+/m0/s1
InChIKeyUYHJBXQQXIFDRF-FUHWJXTLSA-N
XLogP2.26
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one with MolForge

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Related Compounds

1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
CID 133114285
3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133118031
1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone
CID 133114974
tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 126817264
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-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone
CID 133127974
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 72929846
cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72871104
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one
CID 91940475
1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one
CID 72865362
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
oxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133132329

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one (CID 72891368) is 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one is O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCc1ccncc1)C2.
What is the InChIKey of 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is UYHJBXQQXIFDRF-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H27N3O2/c24-19(7-5-15-8-10-21-11-9-15)23-13-16-4-6-18(23)14-22(12-16)20(25)17-2-1-3-17/h8-11,16-18H,1-7,12-14H2/t16-,18+/m0/s1.
What are the key properties of 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one?
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 341.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 72891368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).