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

C19H21N7O2 — CID 154983348

IUPAC2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-1-yl)phenol
SMILESCc1nnnn1-c1ccc(-c2ccc(OC3C[C@H]4CC[C@@H](C3)N4)nn2)c(O)c1
InChIInChI=1S/C19H21N7O2/c1-11-21-24-25-26(11)14-4-5-16(18(27)10-14)17-6-7-19(23-22-17)28-15-8-12-2-3-13(9-15)20-12/h4-7,10,12-13,15,20,27H,2-3,8-9H2,1H3/t12-,13+,15?
InChIKeyXACAUPWDWHTTMB-NNQSOWQGSA-N
MW379.42 g/mol
LogP1.80
Rot. Bonds4

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

2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-1-yl)phenol (PubChem CID 154983348) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-1-yl)phenol
PubChem CID154983348
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-1-yl)phenol
SMILESCc1nnnn1-c1ccc(-c2ccc(OC3C[C@H]4CC[C@@H](C3)N4)nn2)c(O)c1
InChIInChI=1S/C19H21N7O2/c1-11-21-24-25-26(11)14-4-5-16(18(27)10-14)17-6-7-19(23-22-17)28-15-8-12-2-3-13(9-15)20-12/h4-7,10,12-13,15,20,27H,2-3,8-9H2,1H3/t12-,13+,15?
InChIKeyXACAUPWDWHTTMB-NNQSOWQGSA-N
XLogP1.80
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-1-yl)phenol?
The IUPAC name of 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-1-yl)phenol (CID 154983348) is 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-1-yl)phenol.
What is the SMILES notation for 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-1-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-1-yl)phenol is Cc1nnnn1-c1ccc(-c2ccc(OC3C[C@H]4CC[C@@H](C3)N4)nn2)c(O)c1.
What is the InChIKey of 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-1-yl)phenol?
The InChIKey is XACAUPWDWHTTMB-NNQSOWQGSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-11-21-24-25-26(11)14-4-5-16(18(27)10-14)17-6-7-19(23-22-17)28-15-8-12-2-3-13(9-15)20-12/h4-7,10,12-13,15,20,27H,2-3,8-9H2,1H3/t12-,13+,15?.
What are the key properties of 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-1-yl)phenol?
2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-1-yl)phenol has a molecular weight of 379.42 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-1-yl)phenol is sourced from PubChem (CID 154983348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).