[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxidanylidene-ethyl] (5S,7R)-3-chloranyladamantane-1-carboxylate

Systemtic Name: [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxidanylidene-ethyl] (5S,7R)-3-chloranyladamantane-1-carboxylate Openeye Name: [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxo-ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate CAS Name: (5S,7R)-3-chloro-1-adamantanecarboxylic acid [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate Traditional Name: (5S,7R)-3-chloroadamantane-1-carboxylic acid [2-keto-2-(veratrylamino)ethyl] ester Formula: C22H28ClNO5 MolecularWeight: 421.91442

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CNC(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)Cl)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CNC(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)Cl)OC

InChI

InChI=1S/C22H28ClNO5/c1-27-17-4-3-14(6-18(17)28-2)11-24-19(25)12-29-20(26)21-7-15-5-16(8-21)10-22(23,9-15)13-21/h3-4,6,15-16H,5,7-13H2,1-2H3,(H,24,25)/t15-,16+,21?,22?