1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one

C17H28N4O3S — CID 164637590

IUPAC1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2C[C@@H]3CC[C@H]2CN(S(C)(=O)=O)C3)c(C)c1C
InChIInChI=1S/C17H28N4O3S/c1-12-13(2)18-21(14(12)3)8-7-17(22)20-10-15-5-6-16(20)11-19(9-15)25(4,23)24/h15-16H,5-11H2,1-4H3/t15-,16+/m1/s1
InChIKeyNJYTZSNBUTZAFN-CVEARBPZSA-N
MW368.50 g/mol
LogP1.08
Rot. Bonds4

About 1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one

1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (PubChem CID 164637590) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
PubChem CID164637590
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2C[C@@H]3CC[C@H]2CN(S(C)(=O)=O)C3)c(C)c1C
InChIInChI=1S/C17H28N4O3S/c1-12-13(2)18-21(14(12)3)8-7-17(22)20-10-15-5-6-16(20)11-19(9-15)25(4,23)24/h15-16H,5-11H2,1-4H3/t15-,16+/m1/s1
InChIKeyNJYTZSNBUTZAFN-CVEARBPZSA-N
XLogP1.08
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]methanesulfonamide
CID 45885370
(1S*,5R*)-6-(2-methoxyethyl)-3-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133115464
(1R*,5R*)-6-(cyclopropylmethyl)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127344
1-(4-(methylsulfonyl)piperazin-1-yl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propan-1-one
CID 45802466
N-isopropyl-3-[methyl(methylsulfonyl)amino]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propanamide
CID 46990195
6-(Cyclobutylmethyl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77918166
1-(Azepan-1-yl)-2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]ethanone
CID 8169140
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide
CID 19454064
1-[4-(Azepan-1-ylsulfonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 24669730
1-[4-(Azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 24669751
1-[4-(Azepan-1-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 24669763
4-(cyclohexylmethyl)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
CID 25291489

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (CID 164637590) is 1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is Cc1nn(CCC(=O)N2C[C@@H]3CC[C@H]2CN(S(C)(=O)=O)C3)c(C)c1C.
What is the InChIKey of 1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The InChIKey is NJYTZSNBUTZAFN-CVEARBPZSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-12-13(2)18-21(14(12)3)8-7-17(22)20-10-15-5-6-16(20)11-19(9-15)25(4,23)24/h15-16H,5-11H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of 1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one has a molecular weight of 368.50 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 164637590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).