tert-butyl (3S)-3-(4-methylpiperazin-4-ium-1-yl)carbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: tert-butyl (3S)-3-(4-methylpiperazin-4-ium-1-yl)carbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: tert-butyl (3S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: (3S)-3-[(4-methyl-1-piperazin-4-iumyl)-oxomethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl (3S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: (3S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester Formula: C20H30N3O3+ MolecularWeight: 360.4705

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC2=CC=CC=C2CC1C(=O)N3CC[NH+](CC3)C

Isomeric SMILES

CC(C)(C)OC(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)N3CC[NH+](CC3)C

InChI

InChI=1S/C20H29N3O3/c1-20(2,3)26-19(25)23-14-16-8-6-5-7-15(16)13-17(23)18(24)22-11-9-21(4)10-12-22/h5-8,17H,9-14H2,1-4H3/p+1/t17-/m0/s1