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

Systemtic Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(phenylmethyl)purin-2-yl]-N-ethyl-1,4-diazepane-1-carboxamide Openeye Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-benzyl-purin-2-yl]-N-ethyl-1,4-diazepane-1-carboxamide CAS Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(phenylmethyl)-2-purinyl]-N-ethyl-1,4-diazepane-1-carboxamide IUPAC Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-benzylpurin-2-yl]-N-ethyl-1,4-diazepane-1-carboxamide Traditional Name: 4-[9-benzyl-6-(piperonylamino)purin-2-yl]-N-ethyl-1,4-diazepane-1-carboxamide Formula: C28H32N8O3 MolecularWeight: 528.60548

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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

Isomeric SMILES

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

InChI

InChI=1S/C28H32N8O3/c1-2-29-28(37)35-12-6-11-34(13-14-35)27-32-25(30-16-21-9-10-22-23(15-21)39-19-38-22)24-26(33-27)36(18-31-24)17-20-7-4-3-5-8-20/h3-5,7-10,15,18H,2,6,11-14,16-17,19H2,1H3,(H,29,37)(H,30,32,33)