4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-methylphenyl)methyl]purin-2-yl]-N-ethyl-1,4-diazepane-1-carboxamide

Systemtic Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-methylphenyl)methyl]purin-2-yl]-N-ethyl-1,4-diazepane-1-carboxamide Openeye Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(m-tolylmethyl)purin-2-yl]-N-ethyl-1,4-diazepane-1-carboxamide CAS Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-methylphenyl)methyl]-2-purinyl]-N-ethyl-1,4-diazepane-1-carboxamide IUPAC Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-methylphenyl)methyl]purin-2-yl]-N-ethyl-1,4-diazepane-1-carboxamide Traditional Name: N-ethyl-4-[9-(3-methylbenzyl)-6-(piperonylamino)purin-2-yl]-1,4-diazepane-1-carboxamide Formula: C29H34N8O3 MolecularWeight: 542.63206

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=O)N1CCCN(CC1)C2=NC3=C(C(=N2)NCC4=CC5=C(C=C4)OCO5)N=CN3CC6=CC=CC(=C6)C

Isomeric SMILES

CCNC(=O)N1CCCN(CC1)C2=NC3=C(C(=N2)NCC4=CC5=C(C=C4)OCO5)N=CN3CC6=CC=CC(=C6)C

InChI

InChI=1S/C29H34N8O3/c1-3-30-29(38)36-11-5-10-35(12-13-36)28-33-26(31-16-21-8-9-23-24(15-21)40-19-39-23)25-27(34-28)37(18-32-25)17-22-7-4-6-20(2)14-22/h4,6-9,14-15,18H,3,5,10-13,16-17,19H2,1-2H3,(H,30,38)(H,31,33,34)