Basic information
- Standard SMILES
Cc1ccc(S(=O)(=O)N2CCc3cc(N4CC[C@H](N5CCC[C@@H]5C)C4)ccc3C2)cc1- InChIKey
XYXJBZURYUBRDB-RDPSFJRHSA-N- Molecular formula
- C25H33N3O2S
- Average molar mass
- 439.6 g/mol
- Monoisotopic mass
- 439.22934848
Names & identifiers
- Preferred name
- 6-((2S,3'S)-2-Methyl-[1,3']bipyrrolidinyl-1'-yl)-2-(toluene-4-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline
- IUPAC
- 2-(4-methylphenyl)sulfonyl-6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline
Names & synonyms
SCHEMBL12181993XYXJBZURYUBRDB-RDPSFJRHSA-N6-((2S,3'S)-2-Methyl-[1,3']bipyrrolidinyl-1'-yl)-2-(toluene-4-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline6-((2S,3'S)-2-Methyl-[1,3]bipyrrolidinyl-1'-yl)-2-(toluene-4-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline
Database identifiers
- PubChem CID
- 68211015
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 52.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 715
Related reactions
5 records
Compound notes
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