phenethyl 2-[[[1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidin-3-yl]carbonylamino]methyl]but-3-ynoate

Systemtic Name: phenethyl 2-[[[1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidin-3-yl]carbonylamino]methyl]but-3-ynoate Openeye Name: phenethyl 2-[[[1-[(E)-3-(4-piperidyl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoate CAS Name: 2-[[[oxo-[1-[(E)-1-oxo-3-(4-piperidinyl)prop-2-enyl]-3-piperidinyl]methyl]amino]methyl]-3-butynoic acid phenethyl ester IUPAC Name: phenethyl 2-[[[1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoate Traditional Name: 2-[[[1-[(E)-3-(4-piperidyl)acryloyl]nipecotoyl]amino]methyl]but-3-ynoic acid phenethyl ester Formula: C27H35N3O4 MolecularWeight: 465.5845

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Descriptors Computed from Structure

Canonical SMILES:

C#CC(CNC(=O)C1CCCN(C1)C(=O)C=CC2CCNCC2)C(=O)OCCC3=CC=CC=C3

Isomeric SMILES

C#CC(CNC(=O)C1CCCN(C1)C(=O)/C=C/C2CCNCC2)C(=O)OCCC3=CC=CC=C3

InChI

InChI=1S/C27H35N3O4/c1-2-23(27(33)34-18-14-21-7-4-3-5-8-21)19-29-26(32)24-9-6-17-30(20-24)25(31)11-10-22-12-15-28-16-13-22/h1,3-5,7-8,10-11,22-24,28H,6,9,12-20H2,(H,29,32)/b11-10+