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Also known as: 378746-64-6, Nemonoxacin [inn], Tg-873870, Taigexyn, P94l0pvo94, 7-[(3s,5s)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid

Molecular Formula

C₂₀H₂₅N₃O₄

Molecular Weight

371.4 g/mol

InChI Key

AVPQPGFLVZTJOR-RYUDHWBXSA-N

FDA UNII

P94L0PVO94

1 2D Structure

Nemonoxacin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid

2.1.2 InChI

InChI=1S/C20H25N3O4/c1-11-7-12(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/h5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26)/t11-,12-/m0/s1

2.1.3 InChI Key

AVPQPGFLVZTJOR-RYUDHWBXSA-N

2.1.4 Canonical SMILES

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

2.1.5 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

2.2 Other Identifiers

2.2.1 UNII

P94L0PVO94

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Tg 873870

2. Tg-873870

3. Tg873870

2.3.2 Depositor-Supplied Synonyms

1. 378746-64-6

2. Nemonoxacin [inn]

3. Tg-873870

4. Taigexyn

5. P94l0pvo94

6. 7-[(3s,5s)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic Acid

7. Tg873870

8. 7-((3s,5s)-3-amino-5-methylpiperidin-1-yl)-1-cyclopropyl-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid

9. Unii-p94l0pvo94

10. 7-[(3s,5s)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid

11. Starbld0028467

12. Tg 873870

13. Nemonoxacin [who-dd]

14. Schembl1006373

15. Chembl1213456

16. Gtpl10836

17. Dtxsid10958907

18. Tqp0855

19. Chebi:136053

20. Zinc40435195

21. Db06600

22. Hy-14956

23. Cs-0003656

24. Q15425793

25. 3-quinolinecarboxylic Acid, 7-((3s,5s)-3-amino-5-methyl-1-piperidinyl)-1-cyclopropyl-1,4-dihydro-8-methoxy-4-oxo-

26. 7-[(3s,5s)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4- Oxo-1,4-dihydroquinoline-3-carboxylic Acid

2.4 Create Date

2007-02-05

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₅N₃O₄
Molecular Weight	371.4 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	371.18450629 g/mol
Monoisotopic Mass	371.18450629 g/mol
Topological Polar Surface Area	96.1 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	647
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Indication

Investigated for use/treatment in bacterial infection and pneumonia.

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Anti-Bacterial Agents

Substances that inhibit the growth or reproduction of BACTERIA. (See all compounds classified as Anti-Bacterial Agents.)

5.2 ATC Code

J - Antiinfectives for systemic use

J01 - Antibacterials for systemic use

J01M - Quinolone antibacterials

J01MB - Other quinolones

J01MB08 - Nemonoxacin

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