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2 Drugs in Development

2 Drugs in Development

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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

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 Formula	C₂₆H₃₃N₃O₃
Molecular Weight	435.6 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	73.2
Heavy Atom Count	32
Formal Charge	0
Complexity	771
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1