2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol

C23H26N6O3 — CID 167370075

IUPAC2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
SMILESCOc1ncnc(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5CC[C@](C)(C4)N5C)nn3)c(O)c2)n1
InChIInChI=1S/C23H26N6O3/c1-23-9-8-15(29(23)2)11-16(12-23)32-20-7-6-18(27-28-20)17-5-4-14(10-19(17)30)21-24-13-25-22(26-21)31-3/h4-7,10,13,15-16,30H,8-9,11-12H2,1-3H3/t15-,16-,23+/m0/s1
InChIKeyHJCLRTCACWXACC-PBPSECFOSA-N
MW434.50 g/mol
LogP3.10
Rot. Bonds5

About 2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol

2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol (PubChem CID 167370075) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
PubChem CID167370075
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
SMILESCOc1ncnc(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5CC[C@](C)(C4)N5C)nn3)c(O)c2)n1
InChIInChI=1S/C23H26N6O3/c1-23-9-8-15(29(23)2)11-16(12-23)32-20-7-6-18(27-28-20)17-5-4-14(10-19(17)30)21-24-13-25-22(26-21)31-3/h4-7,10,13,15-16,30H,8-9,11-12H2,1-3H3/t15-,16-,23+/m0/s1
InChIKeyHJCLRTCACWXACC-PBPSECFOSA-N
XLogP3.10
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol with MolForge

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Related Compounds

2-[6-[[(1S,3R,5R)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369597
2-[5-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
CID 167369189
2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
CID 167369254
2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
CID 167369930
2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162666196
4-[4-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167370258
2-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 167369641
2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol
CID 154988058
4-[4-[6-[[(2S,3R)-2-fluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167370069
2-[5-ethyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-b]pyridin-6-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
CID 153382826
2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
CID 167369771
4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 166586721

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol?
The IUPAC name of 2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol (CID 167370075) is 2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol is COc1ncnc(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5CC[C@](C)(C4)N5C)nn3)c(O)c2)n1.
What is the InChIKey of 2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol?
The InChIKey is HJCLRTCACWXACC-PBPSECFOSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-23-9-8-15(29(23)2)11-16(12-23)32-20-7-6-18(27-28-20)17-5-4-14(10-19(17)30)21-24-13-25-22(26-21)31-3/h4-7,10,13,15-16,30H,8-9,11-12H2,1-3H3/t15-,16-,23+/m0/s1.
What are the key properties of 2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol?
2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol has a molecular weight of 434.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol is sourced from PubChem (CID 167370075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).