1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C21H28N4O — CID 72919928

IUPAC1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C21H28N4O/c26-21(8-4-7-18-11-22-23-12-18)25-15-19-9-10-20(16-25)24(14-19)13-17-5-2-1-3-6-17/h1-3,5-6,11-12,19-20H,4,7-10,13-16H2,(H,22,23)/t19-,20-/m1/s1
InChIKeyOXDXLTFNZCPSJF-WOJBJXKFSA-N
MW352.48 g/mol
LogP2.86
Rot. Bonds6

About 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 72919928) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID72919928
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C21H28N4O/c26-21(8-4-7-18-11-22-23-12-18)25-15-19-9-10-20(16-25)24(14-19)13-17-5-2-1-3-6-17/h1-3,5-6,11-12,19-20H,4,7-10,13-16H2,(H,22,23)/t19-,20-/m1/s1
InChIKeyOXDXLTFNZCPSJF-WOJBJXKFSA-N
XLogP2.86
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70714527
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-phenoxypropan-1-one
CID 70786179
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
CID 133123736
1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one
CID 72867451
3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
CID 133138254
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2-hydroxyphenyl)ethanone
CID 72871732
1-(6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl)-3-(5-methylpyrazol-1-yl)propan-1-one
CID 78084691
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 70764057
(5aS,8aS)-5-benzyl-7-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155500735
(1S,5S)-6-benzyl-N-ethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133122401
1-[3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]piperidin-2-one
CID 70726782
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-morpholin-4-ylethanone
CID 72897982

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 72919928) is 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one is O=C(CCCc1cn[nH]c1)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2.
What is the InChIKey of 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is OXDXLTFNZCPSJF-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H28N4O/c26-21(8-4-7-18-11-22-23-12-18)25-15-19-9-10-20(16-25)24(14-19)13-17-5-2-1-3-6-17/h1-3,5-6,11-12,19-20H,4,7-10,13-16H2,(H,22,23)/t19-,20-/m1/s1.
What are the key properties of 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 352.48 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 72919928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).