(7-bromanyl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3,4-dimethylphenyl)adamantane-1-carboxylate

Systemtic Name: (7-bromanyl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3,4-dimethylphenyl)adamantane-1-carboxylate Openeye Name: (7-bromo-4-oxo-pyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3,4-dimethylphenyl)adamantane-1-carboxylate CAS Name: 3-(3,4-dimethylphenyl)-1-adamantanecarboxylic acid (7-bromo-4-oxo-2-pyrido[1,2-a]pyrimidinyl)methyl ester IUPAC Name: (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3,4-dimethylphenyl)adamantane-1-carboxylate Traditional Name: 3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid (7-bromo-4-keto-pyrido[1,2-a]pyrimidin-2-yl)methyl ester Formula: C28H29BrN2O3 MolecularWeight: 521.44546

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)OCC5=CC(=O)N6C=C(C=CC6=N5)Br)C

Isomeric SMILES

CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)OCC5=CC(=O)N6C=C(C=CC6=N5)Br)C

InChI

InChI=1S/C28H29BrN2O3/c1-17-3-4-21(7-18(17)2)27-10-19-8-20(11-27)13-28(12-19,16-27)26(33)34-15-23-9-25(32)31-14-22(29)5-6-24(31)30-23/h3-7,9,14,19-20H,8,10-13,15-16H2,1-2H3