2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol

C23H26N6O — CID 162777960

IUPAC2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
SMILESC[C@]12CCC[C@](C)(C/C(=C/c3ncc(-c4ccc(-n5ccnc5)cc4O)nn3)C1)N2
InChIInChI=1S/C23H26N6O/c1-22-6-3-7-23(2,28-22)13-16(12-22)10-21-25-14-19(26-27-21)18-5-4-17(11-20(18)30)29-9-8-24-15-29/h4-5,8-11,14-15,28,30H,3,6-7,12-13H2,1-2H3/b16-10-/t22-,23+/m1/s1
InChIKeyZXJBXEQNQPBGHI-SWSIAYFFSA-N
MW402.50 g/mol
LogP3.90
Rot. Bonds3

About 2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol

2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol (PubChem CID 162777960) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
PubChem CID162777960
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
SMILESC[C@]12CCC[C@](C)(C/C(=C/c3ncc(-c4ccc(-n5ccnc5)cc4O)nn3)C1)N2
InChIInChI=1S/C23H26N6O/c1-22-6-3-7-23(2,28-22)13-16(12-22)10-21-25-14-19(26-27-21)18-5-4-17(11-20(18)30)29-9-8-24-15-29/h4-5,8-11,14-15,28,30H,3,6-7,12-13H2,1-2H3/b16-10-/t22-,23+/m1/s1
InChIKeyZXJBXEQNQPBGHI-SWSIAYFFSA-N
XLogP3.90
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol with MolForge

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Related Compounds

2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778036
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-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778049
5-imidazol-1-yl-2-[5-[(E)-[(1R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,3,4-thiadiazol-2-yl]phenol
CID 167368876
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
2-[6-[(Z)-4-azaspiro[2.5]octan-7-ylidenemethyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 155047408
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
2-[3-(piperidin-4-ylidenemethyl)-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol
CID 163907109
2-[3-[[(1R,3R,4S,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777760
5-imidazol-1-yl-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]phenol;hydrochloride
CID 139536861
2-[5-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 154677028
5-imidazol-1-yl-2-(3-nitroso-1,2,4-triazin-6-yl)phenol
CID 166973853

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol (CID 162777960) is 2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol is C[C@]12CCC[C@](C)(C/C(=C/c3ncc(-c4ccc(-n5ccnc5)cc4O)nn3)C1)N2.
What is the InChIKey of 2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
The InChIKey is ZXJBXEQNQPBGHI-SWSIAYFFSA-N. The full InChI is InChI=1S/C23H26N6O/c1-22-6-3-7-23(2,28-22)13-16(12-22)10-21-25-14-19(26-27-21)18-5-4-17(11-20(18)30)29-9-8-24-15-29/h4-5,8-11,14-15,28,30H,3,6-7,12-13H2,1-2H3/b16-10-/t22-,23+/m1/s1.
What are the key properties of 2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol has a molecular weight of 402.50 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 162777960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).