[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone

C17H20N4O3S — CID 72901655

IUPAC[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc3nccnc3c1)C2
InChIInChI=1S/C17H20N4O3S/c1-25(23,24)20-9-12-2-4-14(11-20)21(10-12)17(22)13-3-5-15-16(8-13)19-7-6-18-15/h3,5-8,12,14H,2,4,9-11H2,1H3/t12-,14+/m0/s1
InChIKeyUYYCJDHEGUHBCZ-GXTWGEPZSA-N
MW360.44 g/mol
LogP1.13
Rot. Bonds2

About [(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone

[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone (PubChem CID 72901655) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is [(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone.

Molecular Properties

Compound Name[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone
PubChem CID72901655
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc3nccnc3c1)C2
InChIInChI=1S/C17H20N4O3S/c1-25(23,24)20-9-12-2-4-14(11-20)21(10-12)17(22)13-3-5-15-16(8-13)19-7-6-18-15/h3,5-8,12,14H,2,4,9-11H2,1H3/t12-,14+/m0/s1
InChIKeyUYYCJDHEGUHBCZ-GXTWGEPZSA-N
XLogP1.13
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone with MolForge

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Related Compounds

[1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72854942
(3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70769975
(2-chloro-4,5-difluorophenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133132228
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
CID 70787705
(1S,5S)-6-(6-aminopyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133115183
(1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72935256
2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70783596
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(quinoxalin-6-yl)methanone
CID 121184096
[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70773302
(4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70786453
3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one
CID 72926465
(3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70705542

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone?
The IUPAC name of [(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone (CID 72901655) is [(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone.
What is the SMILES notation for [(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone?
The canonical SMILES for [(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone is CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc3nccnc3c1)C2.
What is the InChIKey of [(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone?
The InChIKey is UYYCJDHEGUHBCZ-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-25(23,24)20-9-12-2-4-14(11-20)21(10-12)17(22)13-3-5-15-16(8-13)19-7-6-18-15/h3,5-8,12,14H,2,4,9-11H2,1H3/t12-,14+/m0/s1.
What are the key properties of [(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone?
[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone has a molecular weight of 360.44 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone is sourced from PubChem (CID 72901655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).