(phenylmethyl) 4-[2-oxidanylidene-3-(1,4,7,10-tetrazacyclododec-1-yl)piperidin-1-yl]benzoate

Systemtic Name: (phenylmethyl) 4-[2-oxidanylidene-3-(1,4,7,10-tetrazacyclododec-1-yl)piperidin-1-yl]benzoate Openeye Name: benzyl 4-[2-oxo-3-(1,4,7,10-tetrazacyclododec-1-yl)-1-piperidyl]benzoate CAS Name: 4-[2-oxo-3-(1,4,7,10-tetrazacyclododec-1-yl)-1-piperidinyl]benzoic acid (phenylmethyl) ester IUPAC Name: benzyl 4-[2-oxo-3-(1,4,7,10-tetrazacyclododec-1-yl)piperidin-1-yl]benzoate Traditional Name: 4-[2-keto-3-(1,4,7,10-tetrazacyclododec-1-yl)piperidino]benzoic acid benzyl ester Formula: C27H37N5O3 MolecularWeight: 479.61438

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C(=O)N(C1)C2=CC=C(C=C2)C(=O)OCC3=CC=CC=C3)N4CCNCCNCCNCC4

Isomeric SMILES

C1CC(C(=O)N(C1)C2=CC=C(C=C2)C(=O)OCC3=CC=CC=C3)N4CCNCCNCCNCC4

InChI

InChI=1S/C27H37N5O3/c33-26-25(31-19-16-29-14-12-28-13-15-30-17-20-31)7-4-18-32(26)24-10-8-23(9-11-24)27(34)35-21-22-5-2-1-3-6-22/h1-3,5-6,8-11,25,28-30H,4,7,12-21H2