5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol

C21H23N5O2 — CID 162660023

IUPAC5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol
SMILESC[C@@]12CC[C@@H](C[C@H](Oc3ccc(-c4ccc(-n5ccnc5)cc4O)nn3)C1)N2
InChIInChI=1S/C21H23N5O2/c1-21-7-6-14(23-21)10-16(12-21)28-20-5-4-18(24-25-20)17-3-2-15(11-19(17)27)26-9-8-22-13-26/h2-5,8-9,11,13-14,16,23,27H,6-7,10,12H2,1H3/t14-,16-,21+/m0/s1
InChIKeyXPRLWPKTTHRZAC-WDUKFBBWSA-N
MW377.45 g/mol
LogP3.09
Rot. Bonds4

About 5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol

5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol (PubChem CID 162660023) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol
PubChem CID162660023
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol
SMILESC[C@@]12CC[C@@H](C[C@H](Oc3ccc(-c4ccc(-n5ccnc5)cc4O)nn3)C1)N2
InChIInChI=1S/C21H23N5O2/c1-21-7-6-14(23-21)10-16(12-21)28-20-5-4-18(24-25-20)17-3-2-15(11-19(17)27)26-9-8-22-13-26/h2-5,8-9,11,13-14,16,23,27H,6-7,10,12H2,1H3/t14-,16-,21+/m0/s1
InChIKeyXPRLWPKTTHRZAC-WDUKFBBWSA-N
XLogP3.09
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.09
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,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol?
The IUPAC name of 5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol (CID 162660023) is 5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol.
What is the SMILES notation for 5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol?
The canonical SMILES for 5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol is C[C@@]12CC[C@@H](C[C@H](Oc3ccc(-c4ccc(-n5ccnc5)cc4O)nn3)C1)N2.
What is the InChIKey of 5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol?
The InChIKey is XPRLWPKTTHRZAC-WDUKFBBWSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-21-7-6-14(23-21)10-16(12-21)28-20-5-4-18(24-25-20)17-3-2-15(11-19(17)27)26-9-8-22-13-26/h2-5,8-9,11,13-14,16,23,27H,6-7,10,12H2,1H3/t14-,16-,21+/m0/s1.
What are the key properties of 5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol?
5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol has a molecular weight of 377.45 g/mol, XLogP of 3.09, 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,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol is sourced from PubChem (CID 162660023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).