methyl 1-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-6,7-dimethoxy-quinazolin-3-ium-4-yl]piperidine-4-carboxylate

Systemtic Name: methyl 1-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-6,7-dimethoxy-quinazolin-3-ium-4-yl]piperidine-4-carboxylate Openeye Name: methyl 1-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-6,7-dimethoxy-quinazolin-3-ium-4-yl]piperidine-4-carboxylate CAS Name: 1-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-6,7-dimethoxy-4-quinazolin-3-iumyl]-4-piperidinecarboxylic acid methyl ester IUPAC Name: methyl 1-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-6,7-dimethoxyquinazolin-3-ium-4-yl]piperidine-4-carboxylate Traditional Name: 1-[2-[[cyclohexyl(propargyl)amino]methyl]-6,7-dimethoxy-quinazolin-3-ium-4-yl]isonipecotic acid methyl ester Formula: C27H37N4O4+ MolecularWeight: 481.60708

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C(=[NH+]C(=N2)CN(CC#C)C3CCCCC3)N4CCC(CC4)C(=O)OC)OC

Isomeric SMILES

COC1=C(C=C2C(=C1)C(=[NH+]C(=N2)CN(CC#C)C3CCCCC3)N4CCC(CC4)C(=O)OC)OC

InChI

InChI=1S/C27H36N4O4/c1-5-13-31(20-9-7-6-8-10-20)18-25-28-22-17-24(34-3)23(33-2)16-21(22)26(29-25)30-14-11-19(12-15-30)27(32)35-4/h1,16-17,19-20H,6-15,18H2,2-4H3/p+1