4-[(5R)-3-(azepan-1-ylcarbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]-1-phenyl-piperazin-4-ium-2-one

Systemtic Name: 4-[(5R)-3-(azepan-1-ylcarbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]-1-phenyl-piperazin-4-ium-2-one Openeye Name: 4-[(5R)-1-allyl-3-(azepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-1-phenyl-piperazin-4-ium-2-one CAS Name: 4-[(5R)-3-[1-azepanyl(oxo)methyl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]-1-phenyl-2-piperazin-4-iumone IUPAC Name: 4-[(5R)-3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]-1-phenylpiperazin-4-ium-2-one Traditional Name: 4-[(5R)-1-allyl-3-(azepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-1-phenyl-piperazin-4-ium-2-one Formula: C27H36N5O2+ MolecularWeight: 462.60704

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C2=C(CC(CC2)[NH+]3CCN(C(=O)C3)C4=CC=CC=C4)C(=N1)C(=O)N5CCCCCC5

Isomeric SMILES

C=CCN1C2=C(C[C@@H](CC2)[NH+]3CCN(C(=O)C3)C4=CC=CC=C4)C(=N1)C(=O)N5CCCCCC5

InChI

InChI=1S/C27H35N5O2/c1-2-14-32-24-13-12-22(30-17-18-31(25(33)20-30)21-10-6-5-7-11-21)19-23(24)26(28-32)27(34)29-15-8-3-4-9-16-29/h2,5-7,10-11,22H,1,3-4,8-9,12-20H2/p+1/t22-/m1/s1