8-(azepan-1-ylcarbonyl)-1-chloranyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid

Systemtic Name: 8-(azepan-1-ylcarbonyl)-1-chloranyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid Openeye Name: 8-(azepane-1-carbonyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid CAS Name: 8-[1-azepanyl(oxo)methyl]-1-chloro-2-[(2-nitrophenyl)thio]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid IUPAC Name: 8-(azepane-1-carbonyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid Traditional Name: 8-(azepane-1-carbonyl)-1-chloro-2-[(2-nitrophenyl)thio]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid Formula: C26H28ClN3O5S MolecularWeight: 530.03562

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C2=CC3=C(C=C2)NC(C4C3C(C(C4)SC5=CC=CC=C5[N+](=O)[O-])Cl)C(=O)O

Isomeric SMILES

C1CCCN(CC1)C(=O)C2=CC3=C(C=C2)NC(C4C3C(C(C4)SC5=CC=CC=C5[N+](=O)[O-])Cl)C(=O)O

InChI

InChI=1S/C26H28ClN3O5S/c27-23-21(36-20-8-4-3-7-19(20)30(34)35)14-17-22(23)16-13-15(9-10-18(16)28-24(17)26(32)33)25(31)29-11-5-1-2-6-12-29/h3-4,7-10,13,17,21-24,28H,1-2,5-6,11-12,14H2,(H,32,33)