methyl 4-[[(5R)-5-[2-(1-adamantyl)ethyl-methyl-amino]-2-oxidanylidene-azepan-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(5R)-5-[2-(1-adamantyl)ethyl-methyl-amino]-2-oxidanylidene-azepan-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(5R)-5-[2-(1-adamantyl)ethyl-methyl-amino]-2-oxo-azepan-1-yl]methyl]benzoate CAS Name: 4-[[(5R)-5-[2-(1-adamantyl)ethyl-methylamino]-2-oxo-1-azepanyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(5R)-5-[2-(1-adamantyl)ethyl-methylamino]-2-oxoazepan-1-yl]methyl]benzoate Traditional Name: 4-[[(5R)-5-[2-(1-adamantyl)ethyl-methyl-amino]-2-keto-azepan-1-yl]methyl]benzoic acid methyl ester Formula: C28H40N2O3 MolecularWeight: 452.6288

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCC12CC3CC(C1)CC(C3)C2)C4CCC(=O)N(CC4)CC5=CC=C(C=C5)C(=O)OC

Isomeric SMILES

CN(CCC12CC3CC(C1)CC(C3)C2)[C@@H]4CCC(=O)N(CC4)CC5=CC=C(C=C5)C(=O)OC

InChI

InChI=1S/C28H40N2O3/c1-29(12-10-28-16-21-13-22(17-28)15-23(14-21)18-28)25-7-8-26(31)30(11-9-25)19-20-3-5-24(6-4-20)27(32)33-2/h3-6,21-23,25H,7-19H2,1-2H3/t21?,22?,23?,25-,28?/m1/s1