[4-butoxy-2-(2,2-dimethylpropyl)-6-methanoyl-1-oxidanylidene-isoquinolin-3-yl]methylcarbamic acid

Systemtic Name: [4-butoxy-2-(2,2-dimethylpropyl)-6-methanoyl-1-oxidanylidene-isoquinolin-3-yl]methylcarbamic acid Openeye Name: [4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxo-3-isoquinolyl]methylcarbamic acid CAS Name: [4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxo-3-isoquinolinyl]methylcarbamic acid IUPAC Name: [4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methylcarbamic acid Traditional Name: (4-butoxy-6-formyl-1-keto-2-neopentyl-3-isoquinolyl)methylcarbamic acid Formula: C21H28N2O5 MolecularWeight: 388.45742

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N2O5/c1-5-6-9-28-18-16-10-14(12-24)7-8-15(16)19(25)23(13-21(2,3)4)17(18)11-22-20(26)27/h7-8,10,12,22H,5-6,9,11,13H2,1-4H3,(H,26,27)