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Chemistry

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Also known as: Sunobinop [inn], Sunobinop [usan], Imb-115, Sunobinop [usan:inn], Rsc117957, 1126793-40-5
Molecular Formula
C26H33N3O3
Molecular Weight
435.6  g/mol
InChI Key
COTYYZPYDJKKIS-MCXOOUIESA-N
FDA UNII
I1X86U5474

Sunobinop
1 2D Structure

Sunobinop

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[(1R,5S)-9-[(1S,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
2.1.2 InChI
InChI=1S/C26H33N3O3/c30-25-24(26(31)32)27-22-9-1-2-10-23(22)29(25)21-14-18-7-4-8-19(15-21)28(18)20-12-16-5-3-6-17(11-16)13-20/h1-2,9-10,16-21H,3-8,11-15H2,(H,31,32)/t16-,17-,18-,19+,21?/m0/s1
2.1.3 InChI Key
COTYYZPYDJKKIS-MCXOOUIESA-N
2.1.4 Canonical SMILES
C1CC2CC(C1)CC(C2)N3C4CCCC3CC(C4)N5C6=CC=CC=C6N=C(C5=O)C(=O)O
2.1.5 Isomeric SMILES
C1C[C@H]2C[C@H](C1)CC(C2)N3[C@@H]4CCC[C@H]3CC(C4)N5C6=CC=CC=C6N=C(C5=O)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
I1X86U5474
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Sunobinop [inn]

2. Sunobinop [usan]

3. Imb-115

4. Sunobinop [usan:inn]

5. Rsc117957

6. 1126793-40-5

7. V117957

8. I1x86u5474

9. Unii-i1x86u5474

10. V-117957

11. Who 11537

12. 2-quinoxalinecarboxylic Acid, 4-((3-endo)-9-(3-exo)-bicyclo(3.3.1)non-3-yl-9-azabicyclo(3.3.1)non-3-yl)-3,4-dihydro-3-oxo-

13. 4-((1r,1'r,3r,3'r,5s,5's)-9'-aza(3,9'- Bi(bicyclo(3.3.1)nonan))-3'-yl)-3-oxo-3,4- Dihydroquinoxaline-2-carboxylic Acid

14. 4-[(1r,5s)-9-[(1s,5s)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic Acid

15. Imb115

16. Rsc-117957

17. Da-78117

2.4 Create Date
2021-02-25
3 Chemical and Physical Properties
Molecular Weight 435.6 g/mol
Molecular Formula C26H33N3O3
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area73.2
Heavy Atom Count32
Formal Charge0
Complexity771
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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