(4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate

Systemtic Name: (4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate Openeye Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[(3S)-3-methyl-1-piperidyl]-3-nitro-benzoate CAS Name: 4-[(3S)-3-methyl-1-piperidinyl]-3-nitrobenzoic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester IUPAC Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate Traditional Name: 4-[(3S)-3-methylpiperidino]-3-nitro-benzoic acid (4-keto-1,2,3-benzotriazin-3-yl)methyl ester Formula: C21H21N5O5 MolecularWeight: 423.42194

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCN3C(=O)C4=CC=CC=C4N=N3)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCN3C(=O)C4=CC=CC=C4N=N3)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O5/c1-14-5-4-10-24(12-14)18-9-8-15(11-19(18)26(29)30)21(28)31-13-25-20(27)16-6-2-3-7-17(16)22-23-25/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3/t14-/m0/s1