5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol

C20H21N5O2 — CID 167370190

IUPAC5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol
SMILESC[C@]12C[C@H](CN1)[C@@H](Oc1ccc(-c3ccc(-n4ccnc4)cc3O)nn1)C2
InChIInChI=1S/C20H21N5O2/c1-20-9-13(11-22-20)18(10-20)27-19-5-4-16(23-24-19)15-3-2-14(8-17(15)26)25-7-6-21-12-25/h2-8,12-13,18,22,26H,9-11H2,1H3/t13-,18+,20-/m1/s1
InChIKeyJIOFDQDFWAJQNU-ORPRQENYSA-N
MW363.42 g/mol
LogP2.55
Rot. Bonds4

About 5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol

5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol (PubChem CID 167370190) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol
PubChem CID167370190
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol
SMILESC[C@]12C[C@H](CN1)[C@@H](Oc1ccc(-c3ccc(-n4ccnc4)cc3O)nn1)C2
InChIInChI=1S/C20H21N5O2/c1-20-9-13(11-22-20)18(10-20)27-19-5-4-16(23-24-19)15-3-2-14(8-17(15)26)25-7-6-21-12-25/h2-8,12-13,18,22,26H,9-11H2,1H3/t13-,18+,20-/m1/s1
InChIKeyJIOFDQDFWAJQNU-ORPRQENYSA-N
XLogP2.55
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol?
The IUPAC name of 5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol (CID 167370190) is 5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol.
What is the SMILES notation for 5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol?
The canonical SMILES for 5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol is C[C@]12C[C@H](CN1)[C@@H](Oc1ccc(-c3ccc(-n4ccnc4)cc3O)nn1)C2.
What is the InChIKey of 5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol?
The InChIKey is JIOFDQDFWAJQNU-ORPRQENYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-20-9-13(11-22-20)18(10-20)27-19-5-4-16(23-24-19)15-3-2-14(8-17(15)26)25-7-6-21-12-25/h2-8,12-13,18,22,26H,9-11H2,1H3/t13-,18+,20-/m1/s1.
What are the key properties of 5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol?
5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol has a molecular weight of 363.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol is sourced from PubChem (CID 167370190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).