4-[(2S)-4-(cyclohexylmethyl)-3-oxidanylidene-2-propan-2-yl-2H-pyrazin-1-yl]-3-nitro-benzoic acid

Systemtic Name: 4-[(2S)-4-(cyclohexylmethyl)-3-oxidanylidene-2-propan-2-yl-2H-pyrazin-1-yl]-3-nitro-benzoic acid Openeye Name: 4-[(2S)-4-(cyclohexylmethyl)-2-isopropyl-3-oxo-2H-pyrazin-1-yl]-3-nitro-benzoic acid CAS Name: 4-[(2S)-4-(cyclohexylmethyl)-3-oxo-2-propan-2-yl-2H-pyrazin-1-yl]-3-nitrobenzoic acid IUPAC Name: 4-[(2S)-4-(cyclohexylmethyl)-3-oxo-2-propan-2-yl-2H-pyrazin-1-yl]-3-nitrobenzoic acid Traditional Name: 4-[(2S)-4-(cyclohexylmethyl)-2-isopropyl-3-keto-2H-pyrazin-1-yl]-3-nitro-benzoic acid Formula: C21H27N3O5 MolecularWeight: 401.45618

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1C(=O)N(C=CN1C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-])CC3CCCCC3

Isomeric SMILES

CC(C)[C@H]1C(=O)N(C=CN1C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-])CC3CCCCC3

InChI

InChI=1S/C21H27N3O5/c1-14(2)19-20(25)22(13-15-6-4-3-5-7-15)10-11-23(19)17-9-8-16(21(26)27)12-18(17)24(28)29/h8-12,14-15,19H,3-7,13H2,1-2H3,(H,26,27)/t19-/m0/s1