3,5-Dimethyl-isoxazole-4-sulfonic acid 7-(piperidin-4-ylmethyl-propyl-amino)-5,6,7,8-tetrahydro-naphthalen-2-yl ester

HCID 21362793

Notes Reactions

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Basic information

Standard SMILES: CCCN(CC1CCNCC1)C1CCc2ccc(OS(=O)(=O)c3c(C)noc3C)cc2C1
InChIKey: IKRWRVZHNAHUQY-UHFFFAOYSA-N
Molecular formula: C24H35N3O4S
Average molar mass: 461.6 g/mol
Monoisotopic mass: 461.23482778

Names & identifiers

Preferred name: 3,5-Dimethyl-isoxazole-4-sulfonic acid 7-(piperidin-4-ylmethyl-propyl-amino)-5,6,7,8-tetrahydro-naphthalen-2-yl ester
IUPAC: [7-[piperidin-4-ylmethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] 3,5-dimethyl-1,2-oxazole-4-sulfonate

Names & synonyms

SCHEMBL3389944IKRWRVZHNAHUQY-UHFFFAOYSA-N3,5-dimethyl-isoxazole-4-sulfonic acid 7-(piperidin-4-ylmethyl-propyl-amino)-5,6,7,8-tetrahydro-naphthalen-2-yl ester

Database identifiers

PubChem CID: 21362793

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 93.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 8
Heavy atoms: 32
Formal charge: 0
Complexity: 694

Related reactions

5 records

New reaction record

HRID 688029As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 983488As productuspto-grants-2005_03

HRID 983489As reactantuspto-grants-2005_03

HRID 1168894As productuspto-grants-2003_09

HRID 1168895As reactantuspto-grants-2003_09

Compound notes

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