ethyl 4-[(5S)-3-(azepan-1-ylcarbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(5S)-3-(azepan-1-ylcarbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(5S)-3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(5S)-3-[1-azepanyl(oxo)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(5S)-3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(5S)-3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C22H36N5O3+ MolecularWeight: 418.55294

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C2CCC3=C(C2)C(=NN3C)C(=O)N4CCCCCC4

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@H]2CCC3=C(C2)C(=NN3C)C(=O)N4CCCCCC4

InChI

InChI=1S/C22H35N5O3/c1-3-30-22(29)27-14-12-25(13-15-27)17-8-9-19-18(16-17)20(23-24(19)2)21(28)26-10-6-4-5-7-11-26/h17H,3-16H2,1-2H3/p+1/t17-/m0/s1