(1S,2S,3aR)-1-(1-adamantylcarbonyl)-2-(3-iodanylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

Systemtic Name: (1S,2S,3aR)-1-(1-adamantylcarbonyl)-2-(3-iodanylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile Openeye Name: (1S,2S,3aR)-1-(adamantane-1-carbonyl)-2-(3-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile CAS Name: (1S,2S,3aR)-1-[1-adamantyl(oxo)methyl]-2-(3-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile IUPAC Name: (1S,2S,3aR)-1-(adamantane-1-carbonyl)-2-(3-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile Traditional Name: (1S,2S,3aR)-1-(adamantane-1-carbonyl)-2-(3-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile Formula: C31H28IN3O MolecularWeight: 585.47799

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)C4C(C(C5N4C6=CC=CC=C6C=C5)(C#N)C#N)C7=CC(=CC=C7)I

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)[C@@H]4[C@H](C([C@@H]5N4C6=CC=CC=C6C=C5)(C#N)C#N)C7=CC(=CC=C7)I

InChI

InChI=1S/C31H28IN3O/c32-24-6-3-5-23(13-24)27-28(29(36)30-14-19-10-20(15-30)12-21(11-19)16-30)35-25-7-2-1-4-22(25)8-9-26(35)31(27,17-33)18-34/h1-9,13,19-21,26-28H,10-12,14-16H2/t19?,20?,21?,26-,27-,28+,30?/m1/s1