1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone

Systemtic Name: 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone Openeye Name: 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone CAS Name: 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidinyl]-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone Traditional Name: 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidino]-2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]ethanone Formula: C22H28N5O3+ MolecularWeight: 410.48942

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)C[NH+]2CCN(CC2)C3=NC=CC=N3)C4=CC5=C(C=C4)OCCO5

Isomeric SMILES

C1C[C@H](N(C1)C(=O)C[NH+]2CCN(CC2)C3=NC=CC=N3)C4=CC5=C(C=C4)OCCO5

InChI

InChI=1S/C22H27N5O3/c28-21(16-25-9-11-26(12-10-25)22-23-6-2-7-24-22)27-8-1-3-18(27)17-4-5-19-20(15-17)30-14-13-29-19/h2,4-7,15,18H,1,3,8-14,16H2/p+1/t18-/m0/s1