ethyl 5-[(2-adamantylamino)methyl]-1-(1-methyl-2-oxidanylidene-quinolin-4-yl)pyrazole-4-carboxylate

Systemtic Name: ethyl 5-[(2-adamantylamino)methyl]-1-(1-methyl-2-oxidanylidene-quinolin-4-yl)pyrazole-4-carboxylate Openeye Name: ethyl 5-[(2-adamantylamino)methyl]-1-(1-methyl-2-oxo-4-quinolyl)pyrazole-4-carboxylate CAS Name: 5-[(2-adamantylamino)methyl]-1-(1-methyl-2-oxo-4-quinolinyl)-4-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[(2-adamantylamino)methyl]-1-(1-methyl-2-oxoquinolin-4-yl)pyrazole-4-carboxylate Traditional Name: 5-[(2-adamantylamino)methyl]-1-(2-keto-1-methyl-4-quinolyl)pyrazole-4-carboxylic acid ethyl ester Formula: C27H32N4O3 MolecularWeight: 460.56798

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(N=C1)C2=CC(=O)N(C3=CC=CC=C32)C)CNC4C5CC6CC(C5)CC4C6

Isomeric SMILES

CCOC(=O)C1=C(N(N=C1)C2=CC(=O)N(C3=CC=CC=C32)C)CNC4C5CC6CC(C5)CC4C6

InChI

InChI=1S/C27H32N4O3/c1-3-34-27(33)21-14-29-31(23-13-25(32)30(2)22-7-5-4-6-20(22)23)24(21)15-28-26-18-9-16-8-17(11-18)12-19(26)10-16/h4-7,13-14,16-19,26,28H,3,8-12,15H2,1-2H3