ethyl 3,5-dimethyl-4-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-1-ium-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate

Systemtic Name: ethyl 3,5-dimethyl-4-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-1-ium-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate Openeye Name: ethyl 3,5-dimethyl-4-[[(3S)-1-(2-pyridylmethyl)piperidin-1-ium-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate CAS Name: 3,5-dimethyl-4-[oxo-[[(3S)-1-(2-pyridinylmethyl)-3-piperidin-1-iumyl]amino]methyl]-1H-pyrrole-2-carboxylic acid ethyl ester IUPAC Name: ethyl 3,5-dimethyl-4-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-1-ium-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate Traditional Name: 3,5-dimethyl-4-[[(3S)-1-(2-pyridylmethyl)piperidin-1-ium-3-yl]carbamoyl]-1H-pyrrole-2-carboxylic acid ethyl ester Formula: C21H29N4O3+ MolecularWeight: 385.47996

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(N1)C)C(=O)NC2CCC[NH+](C2)CC3=CC=CC=N3)C

Isomeric SMILES

CCOC(=O)C1=C(C(=C(N1)C)C(=O)N[C@H]2CCC[NH+](C2)CC3=CC=CC=N3)C

InChI

InChI=1S/C21H28N4O3/c1-4-28-21(27)19-14(2)18(15(3)23-19)20(26)24-17-9-7-11-25(13-17)12-16-8-5-6-10-22-16/h5-6,8,10,17,23H,4,7,9,11-13H2,1-3H3,(H,24,26)/p+1/t17-/m0/s1