1-[6-[(2-methylquinolin-8-yl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[6-[(2-methylquinolin-8-yl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-[(2-methyl-8-quinolyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-[(2-methyl-8-quinolinyl)amino]-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-[(2-methylquinolin-8-yl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-[(2-methyl-8-quinolyl)amino]-5-nitro-pyrimidin-4-yl]isonipecotic acid Formula: C20H20N6O4 MolecularWeight: 408.4106

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(C=CC=C2NC3=NC=NC(=C3[N+](=O)[O-])N4CCC(CC4)C(=O)O)C=C1

Isomeric SMILES

CC1=NC2=C(C=CC=C2NC3=NC=NC(=C3[N+](=O)[O-])N4CCC(CC4)C(=O)O)C=C1

InChI

InChI=1S/C20H20N6O4/c1-12-5-6-13-3-2-4-15(16(13)23-12)24-18-17(26(29)30)19(22-11-21-18)25-9-7-14(8-10-25)20(27)28/h2-6,11,14H,7-10H2,1H3,(H,27,28)(H,21,22,24)