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

C15H24N4O3S — CID 70743817

IUPAC1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCCc1cn[nH]c1)C2
InChIInChI=1S/C15H24N4O3S/c1-23(21,22)18-9-13-5-6-14(11-18)19(10-13)15(20)4-2-3-12-7-16-17-8-12/h7-8,13-14H,2-6,9-11H2,1H3,(H,16,17)/t13-,14+/m0/s1
InChIKeyABSSJAXPTMGMFG-UONOGXRCSA-N
MW340.45 g/mol
LogP0.61
Rot. Bonds5

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

1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 70743817) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID70743817
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCCc1cn[nH]c1)C2
InChIInChI=1S/C15H24N4O3S/c1-23(21,22)18-9-13-5-6-14(11-18)19(10-13)15(20)4-2-3-12-7-16-17-8-12/h7-8,13-14H,2-6,9-11H2,1H3,(H,16,17)/t13-,14+/m0/s1
InChIKeyABSSJAXPTMGMFG-UONOGXRCSA-N
XLogP0.61
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 70743817) is 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one is CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCCc1cn[nH]c1)C2.
What is the InChIKey of 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is ABSSJAXPTMGMFG-UONOGXRCSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-23(21,22)18-9-13-5-6-14(11-18)19(10-13)15(20)4-2-3-12-7-16-17-8-12/h7-8,13-14H,2-6,9-11H2,1H3,(H,16,17)/t13-,14+/m0/s1.
What are the key properties of 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 340.45 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 70743817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).