2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-[(E)-2-(N,S-dimethylsulfonimidoyl)ethenyl]phenol

C23H31N5O2S — CID 162466845

IUPAC2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-[(E)-2-(N,S-dimethylsulfonimidoyl)ethenyl]phenol
SMILESCN=S(C)(=O)/C=C/c1ccc(-c2ccc(N(C)C3CC4CCCC(C3)N4)nn2)c(O)c1
InChIInChI=1S/C23H31N5O2S/c1-24-31(3,30)12-11-16-7-8-20(22(29)13-16)21-9-10-23(27-26-21)28(2)19-14-17-5-4-6-18(15-19)25-17/h7-13,17-19,25,29H,4-6,14-15H2,1-3H3/b12-11+
InChIKeyDPVOKDYJONXVPY-VAWYXSNFSA-N
MW441.60 g/mol
LogP3.66
Rot. Bonds5

About 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-[(E)-2-(N,S-dimethylsulfonimidoyl)ethenyl]phenol

2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-[(E)-2-(N,S-dimethylsulfonimidoyl)ethenyl]phenol (PubChem CID 162466845) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-[(E)-2-(N,S-dimethylsulfonimidoyl)ethenyl]phenol.

Molecular Properties

Compound Name2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-[(E)-2-(N,S-dimethylsulfonimidoyl)ethenyl]phenol
PubChem CID162466845
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-[(E)-2-(N,S-dimethylsulfonimidoyl)ethenyl]phenol
SMILESCN=S(C)(=O)/C=C/c1ccc(-c2ccc(N(C)C3CC4CCCC(C3)N4)nn2)c(O)c1
InChIInChI=1S/C23H31N5O2S/c1-24-31(3,30)12-11-16-7-8-20(22(29)13-16)21-9-10-23(27-26-21)28(2)19-14-17-5-4-6-18(15-19)25-17/h7-13,17-19,25,29H,4-6,14-15H2,1-3H3/b12-11+
InChIKeyDPVOKDYJONXVPY-VAWYXSNFSA-N
XLogP3.66
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol
CID 137464840
2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol
CID 154983358
5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
CID 137197289
2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol
CID 154983334
5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 154983385
2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methylimidazol-1-yl)phenol
CID 154598973
2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol
CID 154983316
2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol
CID 137464784
6-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methyl-1-benzofuran-2-carboxamide
CID 160636221
3-[6-[[(5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]naphthalene-2,7-diol
CID 155407718
6-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]quinolin-7-ol
CID 154598962
2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154987934

Frequently Asked Questions

What is the IUPAC name of 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-[(E)-2-(N,S-dimethylsulfonimidoyl)ethenyl]phenol?
The IUPAC name of 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-[(E)-2-(N,S-dimethylsulfonimidoyl)ethenyl]phenol (CID 162466845) is 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-[(E)-2-(N,S-dimethylsulfonimidoyl)ethenyl]phenol.
What is the SMILES notation for 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-[(E)-2-(N,S-dimethylsulfonimidoyl)ethenyl]phenol?
The canonical SMILES for 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-[(E)-2-(N,S-dimethylsulfonimidoyl)ethenyl]phenol is CN=S(C)(=O)/C=C/c1ccc(-c2ccc(N(C)C3CC4CCCC(C3)N4)nn2)c(O)c1.
What is the InChIKey of 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-[(E)-2-(N,S-dimethylsulfonimidoyl)ethenyl]phenol?
The InChIKey is DPVOKDYJONXVPY-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-24-31(3,30)12-11-16-7-8-20(22(29)13-16)21-9-10-23(27-26-21)28(2)19-14-17-5-4-6-18(15-19)25-17/h7-13,17-19,25,29H,4-6,14-15H2,1-3H3/b12-11+.
What are the key properties of 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-[(E)-2-(N,S-dimethylsulfonimidoyl)ethenyl]phenol?
2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-[(E)-2-(N,S-dimethylsulfonimidoyl)ethenyl]phenol has a molecular weight of 441.60 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-[(E)-2-(N,S-dimethylsulfonimidoyl)ethenyl]phenol is sourced from PubChem (CID 162466845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).