(1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane

C19H26N4O2S — CID 70715281

IUPAC(1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1Cn1cccn1)C2
InChIInChI=1S/C19H26N4O2S/c1-26(24,25)23-12-16-7-8-19(15-23)21(11-16)13-17-5-2-3-6-18(17)14-22-10-4-9-20-22/h2-6,9-10,16,19H,7-8,11-15H2,1H3/t16-,19-/m1/s1
InChIKeyPHHAWMUMHDEBSA-VQIMIIECSA-N
MW374.51 g/mol
LogP1.79
Rot. Bonds5

About (1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane

(1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 70715281) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is (1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID70715281
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name(1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1Cn1cccn1)C2
InChIInChI=1S/C19H26N4O2S/c1-26(24,25)23-12-16-7-8-19(15-23)21(11-16)13-17-5-2-3-6-18(17)14-22-10-4-9-20-22/h2-6,9-10,16,19H,7-8,11-15H2,1H3/t16-,19-/m1/s1
InChIKeyPHHAWMUMHDEBSA-VQIMIIECSA-N
XLogP1.79
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 70739460
N,N-dimethyl-2-[(1R,5S)-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 133132156
5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 72864758
N,N-dimethyl-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 156606905
(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 72885741
6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 156607243
2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile
CID 133122364
4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine
CID 133124400
8-methoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-azabicyclo[3.2.1]octane
CID 156608734
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
CID 70787705
3-cyclohexyl-5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole
CID 70708804
1-methylsulfonyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 51305841

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 70715281) is (1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane is CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1Cn1cccn1)C2.
What is the InChIKey of (1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is PHHAWMUMHDEBSA-VQIMIIECSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-26(24,25)23-12-16-7-8-19(15-23)21(11-16)13-17-5-2-3-6-18(17)14-22-10-4-9-20-22/h2-6,9-10,16,19H,7-8,11-15H2,1H3/t16-,19-/m1/s1.
What are the key properties of (1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 374.51 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 70715281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).