Basic information
- Standard SMILES
CC(C)N1CC[C@H](N2CCn3c(c(C4CCCCC4)c4sc(C(=O)O)cc43)-c3ccccc3C2)C1- InChIKey
JYUHMSQBLWDSTO-QFIPXVFZSA-N- Molecular formula
- C29H37N3O2S
- Average molar mass
- 491.7 g/mol
Names & identifiers
- Preferred name
- 13-Cyclohexyl-6-[(3S)-1-isopropylpyrrolidin-3-yl]-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[2,1-a][2,5]benzodiazocine-11-carboxylic acid
- IUPAC
- 18-cyclohexyl-9-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid
Names & synonyms
SCHEMBL2156881CHEMBL1651386JYUHMSQBLWDSTO-QFIPXVFZSA-N13-Cyclohexyl-6-[(3S)-1-isopropylpyrrolidin-3-yl]-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[2,1-a][2,5]benzodiazocine-11-carboxylic acid
Database identifiers
- PubChem CID
- 15947331
- ChEMBL
CHEMBL1651386
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 77 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 758
Related reactions
1 records
Compound notes
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