methyl (5S,6S)-1,3-bis(chloranyl)-8-(diethylamino)-7-nitro-5-oxidanyl-6-phenyl-6H-isoquinoline-5-carboxylate

Systemtic Name: methyl (5S,6S)-1,3-bis(chloranyl)-8-(diethylamino)-7-nitro-5-oxidanyl-6-phenyl-6H-isoquinoline-5-carboxylate Openeye Name: methyl (5S,6S)-1,3-dichloro-8-(diethylamino)-5-hydroxy-7-nitro-6-phenyl-6H-isoquinoline-5-carboxylate CAS Name: (5S,6S)-1,3-dichloro-8-(diethylamino)-5-hydroxy-7-nitro-6-phenyl-6H-isoquinoline-5-carboxylic acid methyl ester IUPAC Name: methyl (5S,6S)-1,3-dichloro-8-(diethylamino)-5-hydroxy-7-nitro-6-phenyl-6H-isoquinoline-5-carboxylate Traditional Name: (5S,6S)-1,3-dichloro-8-(diethylamino)-5-hydroxy-7-nitro-6-phenyl-6H-isoquinoline-5-carboxylic acid methyl ester Formula: C21H21Cl2N3O5 MolecularWeight: 466.31454

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=C(C(C(C2=CC(=NC(=C21)Cl)Cl)(C(=O)OC)O)C3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CCN(CC)C1=C([C@@H]([C@](C2=CC(=NC(=C21)Cl)Cl)(C(=O)OC)O)C3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H21Cl2N3O5/c1-4-25(5-2)17-15-13(11-14(22)24-19(15)23)21(28,20(27)31-3)16(18(17)26(29)30)12-9-7-6-8-10-12/h6-11,16,28H,4-5H2,1-3H3/t16-,21+/m0/s1