5-(4-methylimidazol-1-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;dihydrochloride

C23H30Cl2N8O — CID 156699204

IUPAC5-(4-methylimidazol-1-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;dihydrochloride
SMILESCc1cn(-c2ccc(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)c(O)c2)cn1.Cl.Cl
InChIInChI=1S/C23H28N8O.2ClH/c1-14-12-30(13-24-14)15-6-7-17(20(32)8-15)18-9-19-21(27-25-18)31(29-26-19)16-10-22(2,3)28-23(4,5)11-16;;/h6-9,12-13,16,28,32H,10-11H2,1-5H3;2*1H
InChIKeyRZXJOSIOIRNXHT-UHFFFAOYSA-N
MW505.45 g/mol
LogP4.41
Rot. Bonds3

About 5-(4-methylimidazol-1-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;dihydrochloride

5-(4-methylimidazol-1-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;dihydrochloride (PubChem CID 156699204) has the molecular formula C23H30Cl2N8O and a molecular weight of 505.45 g/mol. Its IUPAC name is 5-(4-methylimidazol-1-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;dihydrochloride.

Molecular Properties

Compound Name5-(4-methylimidazol-1-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;dihydrochloride
PubChem CID156699204
Molecular FormulaC23H30Cl2N8O
Molecular Weight505.45 g/mol
Exact Mass504.19
IUPAC Name5-(4-methylimidazol-1-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;dihydrochloride
SMILESCc1cn(-c2ccc(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)c(O)c2)cn1.Cl.Cl
InChIInChI=1S/C23H28N8O.2ClH/c1-14-12-30(13-24-14)15-6-7-17(20(32)8-15)18-9-19-21(27-25-18)31(29-26-19)16-10-22(2,3)28-23(4,5)11-16;;/h6-9,12-13,16,28,32H,10-11H2,1-5H3;2*1H
InChIKeyRZXJOSIOIRNXHT-UHFFFAOYSA-N
XLogP4.41
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylimidazol-1-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;dihydrochloride?
The IUPAC name of 5-(4-methylimidazol-1-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;dihydrochloride (CID 156699204) is 5-(4-methylimidazol-1-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;dihydrochloride.
What is the SMILES notation for 5-(4-methylimidazol-1-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;dihydrochloride?
The canonical SMILES for 5-(4-methylimidazol-1-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;dihydrochloride is Cc1cn(-c2ccc(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)c(O)c2)cn1.Cl.Cl.
What is the InChIKey of 5-(4-methylimidazol-1-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;dihydrochloride?
The InChIKey is RZXJOSIOIRNXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O.2ClH/c1-14-12-30(13-24-14)15-6-7-17(20(32)8-15)18-9-19-21(27-25-18)31(29-26-19)16-10-22(2,3)28-23(4,5)11-16;;/h6-9,12-13,16,28,32H,10-11H2,1-5H3;2*1H.
What are the key properties of 5-(4-methylimidazol-1-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;dihydrochloride?
5-(4-methylimidazol-1-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;dihydrochloride has a molecular weight of 505.45 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylimidazol-1-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;dihydrochloride is sourced from PubChem (CID 156699204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).