2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl-1-(3,4-dimethylphenyl)pyrrole-3-carbonitrile

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl-1-(3,4-dimethylphenyl)pyrrole-3-carbonitrile Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrole-3-carbonitrile CAS Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-oxomethyl]-1-(3,4-dimethylphenyl)-3-pyrrolecarbonitrile IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrole-3-carbonitrile Traditional Name: 1-(3,4-dimethylphenyl)-2-(4-piperonylpiperazine-1-carbonyl)pyrrole-3-carbonitrile Formula: C26H26N4O3 MolecularWeight: 442.50964

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)N2C=CC(=C2C(=O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)C#N)C

Isomeric SMILES

CC1=C(C=C(C=C1)N2C=CC(=C2C(=O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)C#N)C

InChI

InChI=1S/C26H26N4O3/c1-18-3-5-22(13-19(18)2)30-8-7-21(15-27)25(30)26(31)29-11-9-28(10-12-29)16-20-4-6-23-24(14-20)33-17-32-23/h3-8,13-14H,9-12,16-17H2,1-2H3