ethyl 4-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate

Systemtic Name: ethyl 4-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Openeye Name: ethyl 4-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate CAS Name: 4-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperidin-1-iumyl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester IUPAC Name: ethyl 4-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Traditional Name: 4-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester Formula: C21H29N4O2+ MolecularWeight: 369.48056

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=NN1)C[NH+]2CCCC(C2)N3CCC4=CC=CC=C4C3

Isomeric SMILES

CCOC(=O)C1=C(C=NN1)C[NH+]2CCC[C@@H](C2)N3CCC4=CC=CC=C4C3

InChI

InChI=1S/C21H28N4O2/c1-2-27-21(26)20-18(12-22-23-20)13-24-10-5-8-19(15-24)25-11-9-16-6-3-4-7-17(16)14-25/h3-4,6-7,12,19H,2,5,8-11,13-15H2,1H3,(H,22,23)/p+1/t19-/m0/s1