(3S)-3-[[5-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]carbonylpyridin-1-ium-2-yl]amino]azepan-2-one

Systemtic Name: (3S)-3-[[5-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]carbonylpyridin-1-ium-2-yl]amino]azepan-2-one Openeye Name: (3S)-3-[[5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-1-ium-2-yl]amino]azepan-2-one CAS Name: (3S)-3-[[5-[oxo-[4-(1-pyrazolylmethyl)-1-piperidinyl]methyl]-2-pyridin-1-iumyl]amino]-2-azepanone IUPAC Name: (3S)-3-[[5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-1-ium-2-yl]amino]azepan-2-one Traditional Name: (3S)-3-[[5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-1-ium-2-yl]amino]azepan-2-one Formula: C21H29N6O2+ MolecularWeight: 397.49396

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Descriptors Computed from Structure

Canonical SMILES:

C1CCNC(=O)C(C1)NC2=[NH+]C=C(C=C2)C(=O)N3CCC(CC3)CN4C=CC=N4

Isomeric SMILES

C1CCNC(=O)[C@H](C1)NC2=[NH+]C=C(C=C2)C(=O)N3CCC(CC3)CN4C=CC=N4

InChI

InChI=1S/C21H28N6O2/c28-20-18(4-1-2-9-22-20)25-19-6-5-17(14-23-19)21(29)26-12-7-16(8-13-26)15-27-11-3-10-24-27/h3,5-6,10-11,14,16,18H,1-2,4,7-9,12-13,15H2,(H,22,28)(H,23,25)/p+1/t18-/m0/s1