4-[3-cyano-2-[(4-methoxyphenyl)carbonylamino]-4-[(phenylmethyl)amino]quinolin-6-yl]piperazine-1-sulfonic acid

Systemtic Name: 4-[3-cyano-2-[(4-methoxyphenyl)carbonylamino]-4-[(phenylmethyl)amino]quinolin-6-yl]piperazine-1-sulfonic acid Openeye Name: 4-[4-(benzylamino)-3-cyano-2-[(4-methoxybenzoyl)amino]-6-quinolyl]piperazine-1-sulfonic acid CAS Name: 4-[3-cyano-2-[[(4-methoxyphenyl)-oxomethyl]amino]-4-[(phenylmethyl)amino]-6-quinolinyl]-1-piperazinesulfonic acid IUPAC Name: 4-[4-(benzylamino)-3-cyano-2-[(4-methoxybenzoyl)amino]quinolin-6-yl]piperazine-1-sulfonic acid Traditional Name: 4-[4-(benzylamino)-3-cyano-2-(p-anisoylamino)-6-quinolyl]piperazine-1-sulfonic acid Formula: C29H28N6O5S MolecularWeight: 572.63482

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(=O)NC2=NC3=C(C=C(C=C3)N4CCN(CC4)S(=O)(=O)O)C(=C2C#N)NCC5=CC=CC=C5

Isomeric SMILES

COC1=CC=C(C=C1)C(=O)NC2=NC3=C(C=C(C=C3)N4CCN(CC4)S(=O)(=O)O)C(=C2C#N)NCC5=CC=CC=C5

InChI

InChI=1S/C29H28N6O5S/c1-40-23-10-7-21(8-11-23)29(36)33-28-25(18-30)27(31-19-20-5-3-2-4-6-20)24-17-22(9-12-26(24)32-28)34-13-15-35(16-14-34)41(37,38)39/h2-12,17H,13-16,19H2,1H3,(H,37,38,39)(H2,31,32,33,36)