1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[[8-methyl-5-(phenylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[[8-methyl-5-(phenylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-4-[[8-methyl-5-(phenylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]thio]-1-butanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one Traditional Name: 4-[(5-benzyl-8-methyl-[1,2,4]triazin[5,6-b]indol-3-yl)thio]-1-(4-piperonylpiperazino)butan-1-one Formula: C33H34N6O3S MolecularWeight: 594.72646

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)N(C3=C2N=NC(=N3)SCCCC(=O)N4CCN(CC4)CC5=CC6=C(C=C5)OCO6)CC7=CC=CC=C7

Isomeric SMILES

CC1=CC2=C(C=C1)N(C3=C2N=NC(=N3)SCCCC(=O)N4CCN(CC4)CC5=CC6=C(C=C5)OCO6)CC7=CC=CC=C7

InChI

InChI=1S/C33H34N6O3S/c1-23-9-11-27-26(18-23)31-32(39(27)21-24-6-3-2-4-7-24)34-33(36-35-31)43-17-5-8-30(40)38-15-13-37(14-16-38)20-25-10-12-28-29(19-25)42-22-41-28/h2-4,6-7,9-12,18-19H,5,8,13-17,20-22H2,1H3