[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-iodanyl-2-oxidanyl-ethyl] 4-methylbenzenesulfonate

Systemtic Name: [2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-iodanyl-2-oxidanyl-ethyl] 4-methylbenzenesulfonate Openeye Name: [2-[1-(6,7-dimethoxyquinazolin-4-yl)-4-piperidyl]-2-hydroxy-1-iodo-ethyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-[1-(6,7-dimethoxy-4-quinazolinyl)-4-piperidinyl]-2-hydroxy-1-iodoethyl] ester IUPAC Name: [2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-hydroxy-1-iodoethyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-[1-(6,7-dimethoxyquinazolin-4-yl)-4-piperidyl]-2-hydroxy-1-iodo-ethyl] ester Formula: C24H28IN3O6S MolecularWeight: 613.46509

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC(C(C2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OC)O)I

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC(C(C2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OC)O)I

InChI

InChI=1S/C24H28IN3O6S/c1-15-4-6-17(7-5-15)35(30,31)34-23(25)22(29)16-8-10-28(11-9-16)24-18-12-20(32-2)21(33-3)13-19(18)26-14-27-24/h4-7,12-14,16,22-23,29H,8-11H2,1-3H3