2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol

C23H28N6O — CID 155025616

IUPAC2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
SMILESCN(c1ccc(-c2ccc(-n3ccnc3)cc2O)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2
InChIInChI=1S/C23H28N6O/c1-22-8-9-23(2,27-22)14-17(13-22)28(3)21-7-6-19(25-26-21)18-5-4-16(12-20(18)30)29-11-10-24-15-29/h4-7,10-12,15,17,27,30H,8-9,13-14H2,1-3H3/t17?,22-,23+
InChIKeyOLFOXSQXFBRBFG-FKWVHYFSSA-N
MW404.52 g/mol
LogP3.53
Rot. Bonds4

About 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol

2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol (PubChem CID 155025616) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
PubChem CID155025616
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
SMILESCN(c1ccc(-c2ccc(-n3ccnc3)cc2O)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2
InChIInChI=1S/C23H28N6O/c1-22-8-9-23(2,27-22)14-17(13-22)28(3)21-7-6-19(25-26-21)18-5-4-16(12-20(18)30)29-11-10-24-15-29/h4-7,10-12,15,17,27,30H,8-9,13-14H2,1-3H3/t17?,22-,23+
InChIKeyOLFOXSQXFBRBFG-FKWVHYFSSA-N
XLogP3.53
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 155047142
CID 174035758
CID 174035758
3-imidazol-1-yl-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol
CID 136607545
2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 175847729
5-imidazol-1-yl-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol
CID 155047262
2-[6-[[(1S,2S,3R,5S,6R)-2-fluoro-6-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 162772451
2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370208
2-[6-[[(1R,4R,5S,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 175847679
2-[6-[[(1S,5S,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369685
2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777891
2-[6-[[(1R,2S,3S,6R)-6-ethyl-2-fluoro-3,6-dimethylcycloheptyl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 174035755
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1-methyl-2H-pyrimidin-4-yl)phenol
CID 175845532

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol (CID 155025616) is 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol is CN(c1ccc(-c2ccc(-n3ccnc3)cc2O)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2.
What is the InChIKey of 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The InChIKey is OLFOXSQXFBRBFG-FKWVHYFSSA-N. The full InChI is InChI=1S/C23H28N6O/c1-22-8-9-23(2,27-22)14-17(13-22)28(3)21-7-6-19(25-26-21)18-5-4-16(12-20(18)30)29-11-10-24-15-29/h4-7,10-12,15,17,27,30H,8-9,13-14H2,1-3H3/t17?,22-,23+.
What are the key properties of 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol?
2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol has a molecular weight of 404.52 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 155025616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).