methyl (3S)-2-[(4-oxidanylidenequinazolin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

Systemtic Name: methyl (3S)-2-[(4-oxidanylidenequinazolin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate Openeye Name: methyl (3S)-2-[(4-oxoquinazolin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate CAS Name: (3S)-2-[(4-oxo-3-quinazolinyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylic acid methyl ester IUPAC Name: methyl (3S)-2-[(4-oxoquinazolin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate Traditional Name: (3S)-2-[(4-ketoquinazolin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylic acid methyl ester Formula: C20H20N3O3+ MolecularWeight: 350.3911

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC2=CC=CC=C2C[NH+]1CN3C=NC4=CC=CC=C4C3=O

Isomeric SMILES

COC(=O)[C@@H]1CC2=CC=CC=C2C[NH+]1CN3C=NC4=CC=CC=C4C3=O

InChI

InChI=1S/C20H19N3O3/c1-26-20(25)18-10-14-6-2-3-7-15(14)11-22(18)13-23-12-21-17-9-5-4-8-16(17)19(23)24/h2-9,12,18H,10-11,13H2,1H3/p+1/t18-/m0/s1