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

Systemtic Name: [2-[1-(6,7-dimethoxyquinazolin-4-yl)-4-oxidanyl-piperidin-4-yl]-1-iodanyl-propyl] 4-methylbenzenesulfonate Openeye Name: [2-[1-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxy-4-piperidyl]-1-iodo-propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-[1-(6,7-dimethoxy-4-quinazolinyl)-4-hydroxy-4-piperidinyl]-1-iodopropyl] ester IUPAC Name: [2-[1-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxypiperidin-4-yl]-1-iodopropyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-[1-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxy-4-piperidyl]-1-iodo-propyl] ester Formula: C25H30IN3O6S MolecularWeight: 627.49167

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC(C(C)C2(CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OC)O)I

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC(C(C)C2(CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OC)O)I

InChI

InChI=1S/C25H30IN3O6S/c1-16-5-7-18(8-6-16)36(31,32)35-23(26)17(2)25(30)9-11-29(12-10-25)24-19-13-21(33-3)22(34-4)14-20(19)27-15-28-24/h5-8,13-15,17,23,30H,9-12H2,1-4H3