Please Wait
Applying Filters...
Xls
2D Structure
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

2D Structure

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 Weight 545.5 g/mol
Molecular Formula C28H27N5O7
XLogP32.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass545.19104822 g/mol
Monoisotopic Mass545.19104822 g/mol
Topological Polar Surface Area182 Ų
Heavy Atom Count40
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1