methyl 4-[5-(1-adamantylamino)-3-chloranyl-6-oxidanylidene-1-phenyl-pyrazin-2-yl]benzoate

Systemtic Name: methyl 4-[5-(1-adamantylamino)-3-chloranyl-6-oxidanylidene-1-phenyl-pyrazin-2-yl]benzoate Openeye Name: methyl 4-[5-(1-adamantylamino)-3-chloro-6-oxo-1-phenyl-pyrazin-2-yl]benzoate CAS Name: 4-[5-(1-adamantylamino)-3-chloro-6-oxo-1-phenyl-2-pyrazinyl]benzoic acid methyl ester IUPAC Name: methyl 4-[5-(1-adamantylamino)-3-chloro-6-oxo-1-phenylpyrazin-2-yl]benzoate Traditional Name: 4-[5-(1-adamantylamino)-3-chloro-6-keto-1-phenyl-pyrazin-2-yl]benzoic acid methyl ester Formula: C28H28ClN3O3 MolecularWeight: 489.99322

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C2=C(N=C(C(=O)N2C3=CC=CC=C3)NC45CC6CC(C4)CC(C6)C5)Cl

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C2=C(N=C(C(=O)N2C3=CC=CC=C3)NC45CC6CC(C4)CC(C6)C5)Cl

InChI

InChI=1S/C28H28ClN3O3/c1-35-27(34)21-9-7-20(8-10-21)23-24(29)30-25(26(33)32(23)22-5-3-2-4-6-22)31-28-14-17-11-18(15-28)13-19(12-17)16-28/h2-10,17-19H,11-16H2,1H3,(H,30,31)