4-[(5-bromo-2-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane;4-methylbenzenesulfonic acid

C21H25BrN2O4S — CID 86621321

IUPAC4-[(5-bromo-2-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane;4-methylbenzenesulfonic acid
SMILESBrc1ccc(OC2C3CC4CC2CN(C4)C3)nc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H17BrN2O.C7H8O3S/c15-12-1-2-13(16-5-12)18-14-10-3-9-4-11(14)8-17(6-9)7-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5,9-11,14H,3-4,6-8H2;2-5H,1H3,(H,8,9,10)
InChIKeyIIUVBRBFFCZHJW-UHFFFAOYSA-N
MW481.41 g/mol
LogP3.80
Rot. Bonds3

About 4-[(5-bromo-2-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane;4-methylbenzenesulfonic acid

4-[(5-bromo-2-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane;4-methylbenzenesulfonic acid (PubChem CID 86621321) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane;4-methylbenzenesulfonic acid
PubChem CID86621321
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC Name4-[(5-bromo-2-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane;4-methylbenzenesulfonic acid
SMILESBrc1ccc(OC2C3CC4CC2CN(C4)C3)nc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H17BrN2O.C7H8O3S/c15-12-1-2-13(16-5-12)18-14-10-3-9-4-11(14)8-17(6-9)7-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5,9-11,14H,3-4,6-8H2;2-5H,1H3,(H,8,9,10)
InChIKeyIIUVBRBFFCZHJW-UHFFFAOYSA-N
XLogP3.80
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane;4-methylbenzenesulfonic acid?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane;4-methylbenzenesulfonic acid (CID 86621321) is 4-[(5-bromo-2-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane;4-methylbenzenesulfonic acid is Brc1ccc(OC2C3CC4CC2CN(C4)C3)nc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane;4-methylbenzenesulfonic acid?
The InChIKey is IIUVBRBFFCZHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O.C7H8O3S/c15-12-1-2-13(16-5-12)18-14-10-3-9-4-11(14)8-17(6-9)7-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5,9-11,14H,3-4,6-8H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-[(5-bromo-2-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane;4-methylbenzenesulfonic acid?
4-[(5-bromo-2-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane;4-methylbenzenesulfonic acid has a molecular weight of 481.41 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86621321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).