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

Systemtic Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-N-ethyl-1,4-diazepane-1-carboxamide Openeye Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-cinnamyl-purin-2-yl]-N-ethyl-1,4-diazepane-1-carboxamide CAS Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)-2-purinyl]-N-ethyl-1,4-diazepane-1-carboxamide IUPAC Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-N-ethyl-1,4-diazepane-1-carboxamide Traditional Name: 4-[9-cinnamyl-6-(piperonylamino)purin-2-yl]-N-ethyl-1,4-diazepane-1-carboxamide Formula: C30H34N8O3 MolecularWeight: 554.64276

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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=CN3CC=CC6=CC=CC=C6

Isomeric SMILES

CCNC(=O)N1CCCN(CC1)C2=NC3=C(C(=N2)NCC4=CC5=C(C=C4)OCO5)N=CN3CC=CC6=CC=CC=C6

InChI

InChI=1S/C30H34N8O3/c1-2-31-30(39)37-15-7-14-36(16-17-37)29-34-27(32-19-23-11-12-24-25(18-23)41-21-40-24)26-28(35-29)38(20-33-26)13-6-10-22-8-4-3-5-9-22/h3-6,8-12,18,20H,2,7,13-17,19,21H2,1H3,(H,31,39)(H,32,34,35)