7-[(3S,5R)-3-azanyl-5-methyl-piperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxidanylidene-quinoline-3-carboxylic acid; 2-oxidanylbutanedioic acid; hydrate

Systemtic Name: 7-[(3S,5R)-3-azanyl-5-methyl-piperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxidanylidene-quinoline-3-carboxylic acid; 2-oxidanylbutanedioic acid; hydrate Openeye Name: 7-[(3S,5R)-3-amino-5-methyl-1-piperidyl]-1-cyclopropyl-8-methoxy-4-oxo-quinoline-3-carboxylic acid; 2-hydroxybutanedioic acid; hydrate CAS Name: 7-[(3S,5R)-3-amino-5-methyl-1-piperidinyl]-1-cyclopropyl-8-methoxy-4-oxo-3-quinolinecarboxylic acid; 2-hydroxybutanedioic acid; hydrate IUPAC Name: 7-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid; 2-hydroxybutanedioic acid; hydrate Traditional Name: 7-[(3S,5R)-3-amino-5-methyl-piperidino]-1-cyclopropyl-4-keto-8-methoxy-quinoline-3-carboxylic acid; malic acid; hydrate Formula: C48H64N6O19 MolecularWeight: 1029.05056

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)C2=C(C3=C(C=C2)C(=O)C(=CN3C4CC4)C(=O)O)OC)N.CC1CC(CN(C1)C2=C(C3=C(C=C2)C(=O)C(=CN3C4CC4)C(=O)O)OC)N.C(C(C(=O)O)O)C(=O)O.C(C(C(=O)O)O)C(=O)O.O

Isomeric SMILES

C[C@@H]1C[C@@H](CN(C1)C2=C(C3=C(C=C2)C(=O)C(=CN3C4CC4)C(=O)O)OC)N.C[C@@H]1C[C@@H](CN(C1)C2=C(C3=C(C=C2)C(=O)C(=CN3C4CC4)C(=O)O)OC)N.C(C(C(=O)O)O)C(=O)O.C(C(C(=O)O)O)C(=O)O.O

InChI

InChI=1S/2C20H25N3O4.2C4H6O5.H2O/c2*1-11-7-12(21)9-22(8-11)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26;2*5-2(4(8)9)1-3(6)7;/h2*5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26);2*2,5H,1H2,(H,6,7)(H,8,9);1H2/t2*11-,12+;;;/m11.../s1