(+/-)-(3SR,3aRS)-2-cyclohexylethyl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylate

HCID 68800565

Notes Reactions

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Basic information

Standard SMILES: N#Cc1ccc(N2N=C3c4ccc(C(=O)OCCC5CCCCC5)cc4CCC3C2C2CCCC2)cc1Cl
InChIKey: KFFWHUBOWDBXDN-UHFFFAOYSA-N
Molecular formula: C32H36ClN3O2
Average molar mass: 530.1 g/mol

Names & identifiers

Preferred name: (+/-)-(3SR,3aRS)-2-cyclohexylethyl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylate
IUPAC: 2-cyclohexylethyl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate

Names & synonyms

SCHEMBL3817261KFFWHUBOWDBXDN-UHFFFAOYSA-N(+/-)-(3SR,3aRS)-2-cyclohexylethyl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylate

Database identifiers

PubChem CID: 68800565

Properties

Computed structural properties

XLogP: 9.1
Topological polar surface area: 65.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 38
Formal charge: 0
Complexity: 917

Related reactions

2 records

New reaction record

HRID 180173As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 505757As productuspto-grants-2010_08

Compound notes

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