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

C20H23N7O — CID 154983316

IUPAC2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol
SMILESCN(c1ccc(-c2ccc(-n3ccnn3)cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C20H23N7O/c1-26(16-10-13-2-3-14(11-16)22-13)20-7-6-18(23-24-20)17-5-4-15(12-19(17)28)27-9-8-21-25-27/h4-9,12-14,16,22,28H,2-3,10-11H2,1H3/t13-,14+,16?
InChIKeyVKDUVJATNVJARN-MZBDJJRSSA-N
MW377.45 g/mol
LogP2.15
Rot. Bonds4

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

2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol (PubChem CID 154983316) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol
PubChem CID154983316
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol
SMILESCN(c1ccc(-c2ccc(-n3ccnn3)cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C20H23N7O/c1-26(16-10-13-2-3-14(11-16)22-13)20-7-6-18(23-24-20)17-5-4-15(12-19(17)28)27-9-8-21-25-27/h4-9,12-14,16,22,28H,2-3,10-11H2,1H3/t13-,14+,16?
InChIKeyVKDUVJATNVJARN-MZBDJJRSSA-N
XLogP2.15
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
The IUPAC name of 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol (CID 154983316) is 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol is CN(c1ccc(-c2ccc(-n3ccnn3)cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
The InChIKey is VKDUVJATNVJARN-MZBDJJRSSA-N. The full InChI is InChI=1S/C20H23N7O/c1-26(16-10-13-2-3-14(11-16)22-13)20-7-6-18(23-24-20)17-5-4-15(12-19(17)28)27-9-8-21-25-27/h4-9,12-14,16,22,28H,2-3,10-11H2,1H3/t13-,14+,16?.
What are the key properties of 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol has a molecular weight of 377.45 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol is sourced from PubChem (CID 154983316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).