methyl 3,5-dimethoxy-2-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate

Systemtic Name: methyl 3,5-dimethoxy-2-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate Openeye Name: methyl 3,5-dimethoxy-2-[[4-(4-pyridylmethyl)-1,4-diazepan-1-yl]methyl]benzoate CAS Name: 3,5-dimethoxy-2-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3,5-dimethoxy-2-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate Traditional Name: 3,5-dimethoxy-2-[[4-(4-pyridylmethyl)-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester Formula: C22H29N3O4 MolecularWeight: 399.48336

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C(=C1)C(=O)OC)CN2CCCN(CC2)CC3=CC=NC=C3)OC

Isomeric SMILES

COC1=CC(=C(C(=C1)C(=O)OC)CN2CCCN(CC2)CC3=CC=NC=C3)OC

InChI

InChI=1S/C22H29N3O4/c1-27-18-13-19(22(26)29-3)20(21(14-18)28-2)16-25-10-4-9-24(11-12-25)15-17-5-7-23-8-6-17/h5-8,13-14H,4,9-12,15-16H2,1-3H3