(7-methyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl (3R)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: (7-methyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl (3R)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: (7-methyl-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl (3R)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3R)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (7-methyl-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester IUPAC Name: (7-methyl-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl (3R)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3R)-2-esyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (4-keto-7-methyl-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C22H24N3O5S+ MolecularWeight: 442.50806

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)N1CC2=CC=CC=C2CC1C(=O)OCC3=CC(=O)[N+]4=C(N3)C=CC(=C4)C

Isomeric SMILES

CCS(=O)(=O)N1CC2=CC=CC=C2C[C@@H]1C(=O)OCC3=CC(=O)[N+]4=C(N3)C=CC(=C4)C

InChI

InChI=1S/C22H23N3O5S/c1-3-31(28,29)25-13-17-7-5-4-6-16(17)10-19(25)22(27)30-14-18-11-21(26)24-12-15(2)8-9-20(24)23-18/h4-9,11-12,19H,3,10,13-14H2,1-2H3/p+1/t19-/m1/s1