1-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone

C19H22N4O2 — CID 137277893

IUPAC1-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCC(=O)N1[C@@H]2CC[C@H]1CC(c1cc(-c3ccccc3O)nnc1N)C2
InChIInChI=1S/C19H22N4O2/c1-11(24)23-13-6-7-14(23)9-12(8-13)16-10-17(21-22-19(16)20)15-4-2-3-5-18(15)25/h2-5,10,12-14,25H,6-9H2,1H3,(H2,20,22)/t12?,13-,14+
InChIKeyVGJPIZHUKBXSHI-AGUYFDCRSA-N
MW338.41 g/mol
LogP2.69
Rot. Bonds2

About 1-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone

1-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 137277893) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID137277893
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name1-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCC(=O)N1[C@@H]2CC[C@H]1CC(c1cc(-c3ccccc3O)nnc1N)C2
InChIInChI=1S/C19H22N4O2/c1-11(24)23-13-6-7-14(23)9-12(8-13)16-10-17(21-22-19(16)20)15-4-2-3-5-18(15)25/h2-5,10,12-14,25H,6-9H2,1H3,(H2,20,22)/t12?,13-,14+
InChIKeyVGJPIZHUKBXSHI-AGUYFDCRSA-N
XLogP2.69
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 137277893) is 1-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is CC(=O)N1[C@@H]2CC[C@H]1CC(c1cc(-c3ccccc3O)nnc1N)C2.
What is the InChIKey of 1-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is VGJPIZHUKBXSHI-AGUYFDCRSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-11(24)23-13-6-7-14(23)9-12(8-13)16-10-17(21-22-19(16)20)15-4-2-3-5-18(15)25/h2-5,10,12-14,25H,6-9H2,1H3,(H2,20,22)/t12?,13-,14+.
What are the key properties of 1-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
1-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 338.41 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 137277893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).