4-(1,2-diazepan-1-yl)-5-methyl-2,6-bis(oxidanylidene)-1-propyl-5-(purin-7-ylmethyl)cyclohex-3-ene-1-carbonitrile

Systemtic Name: 4-(1,2-diazepan-1-yl)-5-methyl-2,6-bis(oxidanylidene)-1-propyl-5-(purin-7-ylmethyl)cyclohex-3-ene-1-carbonitrile Openeye Name: 4-(diazepan-1-yl)-5-methyl-2,6-dioxo-1-propyl-5-(purin-7-ylmethyl)cyclohex-3-ene-1-carbonitrile CAS Name: 4-(1-diazepanyl)-5-methyl-2,6-dioxo-1-propyl-5-(7-purinylmethyl)-1-cyclohex-3-enecarbonitrile IUPAC Name: 4-(diazepan-1-yl)-5-methyl-2,6-dioxo-1-propyl-5-(purin-7-ylmethyl)cyclohex-3-ene-1-carbonitrile Traditional Name: 4-(diazepan-1-yl)-2,6-diketo-5-methyl-1-propyl-5-(purin-7-ylmethyl)cyclohex-3-ene-1-carbonitrile Formula: C22H27N7O2 MolecularWeight: 421.49548

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1(C(=O)C=C(C(C1=O)(C)CN2C=NC3=NC=NC=C32)N4CCCCCN4)C#N

Isomeric SMILES

CCCC1(C(=O)C=C(C(C1=O)(C)CN2C=NC3=NC=NC=C32)N4CCCCCN4)C#N

InChI

InChI=1S/C22H27N7O2/c1-3-7-22(12-23)18(30)10-17(29-9-6-4-5-8-27-29)21(2,20(22)31)13-28-15-26-19-16(28)11-24-14-25-19/h10-11,14-15,27H,3-9,13H2,1-2H3