4-butoxy-2-(2,2-dimethylpropyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-oxidanylidene-isoquinoline-6-carboxylic acid

Systemtic Name: 4-butoxy-2-(2,2-dimethylpropyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-oxidanylidene-isoquinoline-6-carboxylic acid Openeye Name: 4-butoxy-3-[(tert-butoxycarbonylamino)methyl]-2-(2,2-dimethylpropyl)-1-oxo-isoquinoline-6-carboxylic acid CAS Name: 4-butoxy-2-(2,2-dimethylpropyl)-3-[[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]methyl]-1-oxo-6-isoquinolinecarboxylic acid IUPAC Name: 4-butoxy-2-(2,2-dimethylpropyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-oxoisoquinoline-6-carboxylic acid Traditional Name: 4-butoxy-3-[(tert-butoxycarbonylamino)methyl]-1-keto-2-neopentyl-isoquinoline-6-carboxylic acid Formula: C25H36N2O6 MolecularWeight: 460.56314

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(N(C(=O)C2=C1C=C(C=C2)C(=O)O)CC(C)(C)C)CNC(=O)OC(C)(C)C

Isomeric SMILES

CCCCOC1=C(N(C(=O)C2=C1C=C(C=C2)C(=O)O)CC(C)(C)C)CNC(=O)OC(C)(C)C

InChI

InChI=1S/C25H36N2O6/c1-8-9-12-32-20-18-13-16(22(29)30)10-11-17(18)21(28)27(15-24(2,3)4)19(20)14-26-23(31)33-25(5,6)7/h10-11,13H,8-9,12,14-15H2,1-7H3,(H,26,31)(H,29,30)