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

C20H29N3O2 — CID 133114285

IUPAC1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
SMILESO=C(CCc1ccncc1)N1C[C@@H]2CC[C@H]1CN(C1CCOCC1)C2
InChIInChI=1S/C20H29N3O2/c24-20(4-2-16-5-9-21-10-6-16)23-14-17-1-3-19(23)15-22(13-17)18-7-11-25-12-8-18/h5-6,9-10,17-19H,1-4,7-8,11-15H2/t17-,19+/m1/s1
InChIKeyBFIJGXMYMVXEFI-MJGOQNOKSA-N
MW343.47 g/mol
LogP2.12
Rot. Bonds4

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

1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 133114285) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
PubChem CID133114285
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
SMILESO=C(CCc1ccncc1)N1C[C@@H]2CC[C@H]1CN(C1CCOCC1)C2
InChIInChI=1S/C20H29N3O2/c24-20(4-2-16-5-9-21-10-6-16)23-14-17-1-3-19(23)15-22(13-17)18-7-11-25-12-8-18/h5-6,9-10,17-19H,1-4,7-8,11-15H2/t17-,19+/m1/s1
InChIKeyBFIJGXMYMVXEFI-MJGOQNOKSA-N
XLogP2.12
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
CID 133133578
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
CID 72891368
1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone
CID 72887049
oxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133132329
tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 126817264
2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 78087875
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)-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133126114
(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70758827
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-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 72864225
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridin-4-ylpropan-1-one
CID 78995399

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one (CID 133114285) is 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one is O=C(CCc1ccncc1)N1C[C@@H]2CC[C@H]1CN(C1CCOCC1)C2.
What is the InChIKey of 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is BFIJGXMYMVXEFI-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-20(4-2-16-5-9-21-10-6-16)23-14-17-1-3-19(23)15-22(13-17)18-7-11-25-12-8-18/h5-6,9-10,17-19H,1-4,7-8,11-15H2/t17-,19+/m1/s1.
What are the key properties of 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one?
1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 343.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 133114285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).