1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methylpyrazol-1-yl)ethanone

C18H28N4O — CID 133126935

IUPAC1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methylpyrazol-1-yl)ethanone
SMILESCc1ccnn1CC(=O)N1C[C@H]2CC[C@@H](C1)N(CC1CCC1)C2
InChIInChI=1S/C18H28N4O/c1-14-7-8-19-22(14)13-18(23)21-11-16-5-6-17(12-21)20(10-16)9-15-3-2-4-15/h7-8,15-17H,2-6,9-13H2,1H3/t16-,17-/m0/s1
InChIKeyVGZLKYQYZOQHBY-IRXDYDNUSA-N
MW316.45 g/mol
LogP1.91
Rot. Bonds4

About 1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methylpyrazol-1-yl)ethanone

1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methylpyrazol-1-yl)ethanone (PubChem CID 133126935) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methylpyrazol-1-yl)ethanone
PubChem CID133126935
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methylpyrazol-1-yl)ethanone
SMILESCc1ccnn1CC(=O)N1C[C@H]2CC[C@@H](C1)N(CC1CCC1)C2
InChIInChI=1S/C18H28N4O/c1-14-7-8-19-22(14)13-18(23)21-11-16-5-6-17(12-21)20(10-16)9-15-3-2-4-15/h7-8,15-17H,2-6,9-13H2,1H3/t16-,17-/m0/s1
InChIKeyVGZLKYQYZOQHBY-IRXDYDNUSA-N
XLogP1.91
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-2-{(1S*,5R*)-6-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide
CID 133128059
1-(1-Methyl-1H-pyrazole-5-carbonyl)-2-[(4-methylpiperidin-1-YL)methyl]azepane
CID 124072895
N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 72925851
1-(2-Methylpropyl)-4-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazin-2-one
CID 132297976
(1R*,5R*)-N,N-dimethyl-6-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133115848
1-(Azepan-1-yl)-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]ethanone
CID 55441115
1-(3,5-Dimethylpiperidin-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 78784652
1-[4-(Azepane-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 134029919
1-Cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one
CID 46963061
4-(cyclopropylmethyl)-3-isopropyl-1-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-1,4-diazepan-5-one
CID 56880311
3-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
CID 70743481
1-(4-Methylpiperazin-1-yl)-2-(5-methylpyrazol-1-yl)ethanone
CID 64452515

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methylpyrazol-1-yl)ethanone (CID 133126935) is 1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methylpyrazol-1-yl)ethanone is Cc1ccnn1CC(=O)N1C[C@H]2CC[C@@H](C1)N(CC1CCC1)C2.
What is the InChIKey of 1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methylpyrazol-1-yl)ethanone?
The InChIKey is VGZLKYQYZOQHBY-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H28N4O/c1-14-7-8-19-22(14)13-18(23)21-11-16-5-6-17(12-21)20(10-16)9-15-3-2-4-15/h7-8,15-17H,2-6,9-13H2,1H3/t16-,17-/m0/s1.
What are the key properties of 1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methylpyrazol-1-yl)ethanone?
1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methylpyrazol-1-yl)ethanone has a molecular weight of 316.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 133126935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).