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

Systemtic Name: 1-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]-5-[[8-methyl-5-(phenylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one Openeye Name: 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pentan-1-one CAS Name: 1-[3-methyl-4-(3-methyl-1-oxobutyl)-1-piperazinyl]-5-[[8-methyl-5-(phenylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]thio]-1-pentanone IUPAC Name: 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pentan-1-one Traditional Name: 5-[(5-benzyl-8-methyl-[1,2,4]triazin[5,6-b]indol-3-yl)thio]-1-(4-isovaleryl-3-methyl-piperazino)pentan-1-one Formula: C32H40N6O2S MolecularWeight: 572.764

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1C(=O)CC(C)C)C(=O)CCCCSC2=NC3=C(C4=C(N3CC5=CC=CC=C5)C=CC(=C4)C)N=N2

Isomeric SMILES

CC1CN(CCN1C(=O)CC(C)C)C(=O)CCCCSC2=NC3=C(C4=C(N3CC5=CC=CC=C5)C=CC(=C4)C)N=N2

InChI

InChI=1S/C32H40N6O2S/c1-22(2)18-29(40)37-16-15-36(20-24(37)4)28(39)12-8-9-17-41-32-33-31-30(34-35-32)26-19-23(3)13-14-27(26)38(31)21-25-10-6-5-7-11-25/h5-7,10-11,13-14,19,22,24H,8-9,12,15-18,20-21H2,1-4H3