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

Systemtic Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethyl-1,4-diazepane-1-carboxamide Openeye Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethyl-1,4-diazepane-1-carboxamide CAS Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-nitrophenyl)methyl]-2-purinyl]-N-ethyl-1,4-diazepane-1-carboxamide IUPAC Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethyl-1,4-diazepane-1-carboxamide Traditional Name: N-ethyl-4-[9-(4-nitrobenzyl)-6-(piperonylamino)purin-2-yl]-1,4-diazepane-1-carboxamide Formula: C28H31N9O5 MolecularWeight: 573.60304

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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=C(C=C6)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C28H31N9O5/c1-2-29-28(38)35-11-3-10-34(12-13-35)27-32-25(30-15-20-6-9-22-23(14-20)42-18-41-22)24-26(33-27)36(17-31-24)16-19-4-7-21(8-5-19)37(39)40/h4-9,14,17H,2-3,10-13,15-16,18H2,1H3,(H,29,38)(H,30,32,33)