6-heptyl-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxy-propan-2-yl]carbamoyl]quinoline-4-carboxylic acid

Systemtic Name: 6-heptyl-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxy-propan-2-yl]carbamoyl]quinoline-4-carboxylic acid Openeye Name: 6-heptyl-2-[[(1S)-1-[(4-hydroxyphenyl)methyl]-2-methoxy-ethyl]carbamoyl]quinoline-4-carboxylic acid CAS Name: 6-heptyl-2-[[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]amino]-oxomethyl]-4-quinolinecarboxylic acid IUPAC Name: 6-heptyl-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylic acid Traditional Name: 6-heptyl-2-[[(1S)-1-(4-hydroxybenzyl)-2-methoxy-ethyl]carbamoyl]cinchoninic acid Formula: C28H34N2O5 MolecularWeight: 478.57996

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C(=O)NC(CC3=CC=C(C=C3)O)COC

Isomeric SMILES

CCCCCCCC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)COC

InChI

InChI=1S/C28H34N2O5/c1-3-4-5-6-7-8-19-11-14-25-23(16-19)24(28(33)34)17-26(30-25)27(32)29-21(18-35-2)15-20-9-12-22(31)13-10-20/h9-14,16-17,21,31H,3-8,15,18H2,1-2H3,(H,29,32)(H,33,34)/t21-/m0/s1