ethyl 4-[[3-(hydroxymethyl)-4-phenoxy-phenyl]amino]-3-isocyano-5-methyl-pyrrolo[1,2-b]pyridazine-6-carboxylate

Systemtic Name: ethyl 4-[[3-(hydroxymethyl)-4-phenoxy-phenyl]amino]-3-isocyano-5-methyl-pyrrolo[1,2-b]pyridazine-6-carboxylate Openeye Name: ethyl 4-[3-(hydroxymethyl)-4-phenoxy-anilino]-3-isocyano-5-methyl-pyrrolo[1,2-b]pyridazine-6-carboxylate CAS Name: 4-[3-(hydroxymethyl)-4-phenoxyanilino]-3-isocyano-5-methyl-6-pyrrolo[1,2-b]pyridazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[3-(hydroxymethyl)-4-phenoxyanilino]-3-isocyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate Traditional Name: 3-isocyano-5-methyl-4-(3-methylol-4-phenoxy-anilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid ethyl ester Formula: C25H22N4O4 MolecularWeight: 442.46658

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN2C(=C1C)C(=C(C=N2)[N+]#[C-])NC3=CC(=C(C=C3)OC4=CC=CC=C4)CO

Isomeric SMILES

CCOC(=O)C1=CN2C(=C1C)C(=C(C=N2)[N+]#[C-])NC3=CC(=C(C=C3)OC4=CC=CC=C4)CO

InChI

InChI=1S/C25H22N4O4/c1-4-32-25(31)20-14-29-24(16(20)2)23(21(26-3)13-27-29)28-18-10-11-22(17(12-18)15-30)33-19-8-6-5-7-9-19/h5-14,28,30H,4,15H2,1-2H3