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Also known as: Ipas, Isopropylideneazastreptonigrin, Imidazoquinoline, Azastreptonigrin, isopropylidene-, Streptonigrin tetrahydrooxime, Isopropylidine azastreptonigrin

Molecular Formula

C₂₈H₂₇N₅O₇

Molecular Weight

545.5 g/mol

InChI Key

SQQXRXKYTKFFSM-UHFFFAOYSA-N

FDA UNII

0M3IRN9CDJ

1 2D Structure

Imidazoquinoline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethylimidazo[4,5-h]quinolin-8-yl)-3-methylpyridine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C28H27N5O7/c1-11-16(12-8-10-15(38-4)25(39-5)23(12)34)17(29)20(31-18(11)27(36)37)14-9-7-13-19(30-14)21-22(26(40-6)24(13)35)33-28(2,3)32-21/h7-10,34-35H,29H2,1-6H3,(H,36,37)

2.1.3 InChI Key

SQQXRXKYTKFFSM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C(=C(N=C1C(=O)O)C2=NC3=C(C=C2)C(=C(C4=NC(N=C34)(C)C)OC)O)N)C5=C(C(=C(C=C5)OC)OC)O

2.2 Other Identifiers

2.2.1 UNII

0M3IRN9CDJ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ipas

2. Isopropylideneazastreptonigrin

3. Imidazoquinoline

4. Azastreptonigrin, Isopropylidene-

5. Streptonigrin Tetrahydrooxime

6. Isopropylidine Azastreptonigrin

7. Nsc-62709

8. 15964-31-5

9. Streptonigrin, Tetrahydro-, Pseudooxime

10. Nsc62709

11. 0m3irn9cdj

12. 2-pyridinecarboxylic Acid, 5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2h-imidazo(4,5-h)quinolin-8-yl)-3-methyl-

13. Picolinic Acid, 5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2h-imidazo(4,5-h)quinolin-8-yl)-3-methyl-

14. Streptonigrin-aza, Isopropylidene

15. Isopropylidineazastreptonigrin

16. 5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2h-imidazo[4,5-h]quino

17. 5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2h-imidazo[4,5-h]quinolin-8-yl)-3-methylpyridine-2-carboxylic Acid

18. 5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethylimidazo[4,5-h]quinolin-8-yl)-3-methylpyridine-2-carboxylic Acid

19. Nsc 62709

20. Unii-0m3irn9cdj

21. Streptonigrin, Pseudooxime

22. 5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2h-imidazo(4,5-h)quinolin-8-yl)-3-methyl-2-pyridinecarboxylic Acid

23. Chembl1992147

24. Dtxsid50936143

25. Zinc4212044

26. Ccg-36191

27. Isopropylidene Azastreptonigrin

28. Nci60_008605

29. Picolinic Acid, 5-amino-4-(2,3-dihydro-3,4-dimethoxy-2-hydroxyphenyl)-6-(2,2-dimethyl-4-methoxy-5-oxo-5h-imidazo(4,5-h)quinolin-8-yl)-3-methyl-

30. 2-pyridinecarboxylic Acid,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2h-imidazo[4,5-h]quinolin-8-yl)-3-methyl-

31. 5-amino-4-(2-hydroxy-3,4-dimethoxy-phenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-imidazo[4,5-h]quinolin-8-yl)-3-methyl-pyridine-2-carboxylic Acid

32. 5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2h-imidazo[4,5-h]quinolin-8-yl)-3-methyl-2-pyridinecarboxylic Acid #

33. Picolinic Acid,3-dihydro-3,4-dimethoxy-2-hydroxyphenyl)-6-(2,2-dimethyl-4-methoxy-5-oxo-5h-imidazo[4,5-h]quinolin-8-yl)-3-methyl-

34. Picolinic Acid,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2h-imidazo[4,5-h]quinolin-8-yl)-

35. Picolinic Acid,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2h-imidazo[4,5-h]quinolin-8-yl)-3-methyl-

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₂₇N₅O₇
Molecular Weight	545.5 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Exact Mass	545.19104822 g/mol
Monoisotopic Mass	545.19104822 g/mol
Topological Polar Surface Area	182 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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