Nalfurafine

Synopsis, Chemistry

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Also known as: 152657-84-6, Nalfurafine [inn], Trk 820, Chembl267495, Xc41avd567, Mt-9938

Molecular Formula

C₂₈H₃₂N₂O₅

Molecular Weight

476.6 g/mol

InChI Key

XGZZHZMWIXFATA-UEZBDDGYSA-N

FDA UNII

XC41AVD567

1 2D Structure

Nalfurafine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide

2.1.2 InChI

InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1

2.1.3 InChI Key

XGZZHZMWIXFATA-UEZBDDGYSA-N

2.1.4 Canonical SMILES

CN(C1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O)C(=O)C=CC7=COC=C7

2.1.5 Isomeric SMILES

CN([C@@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O)C(=O)/C=C/C7=COC=C7

2.2 Other Identifiers

2.2.1 UNII

XC41AVD567

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 17-cyclopropylmethyl-3,14beta-dihydroxy-4,5alpha-epoxy-6beta-(n-methyl-trans-3-(3-furyl)acrylamido)morphinan Hydrochloride

2. Nalfurafine Hydrochloride

3. Trk 820

4. Trk-820

2.3.2 Depositor-Supplied Synonyms

1. 152657-84-6

2. Nalfurafine [inn]

3. Trk 820

4. Chembl267495

5. Xc41avd567

6. Mt-9938

7. (e)-n-[(4r,4as,7r,7ar,12bs)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-n-methylprop-2-enamide

8. Chembl490665

9. (e)-n-(17-(cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6beta-yl)-3-(furan-3-yl)-n-methylprop-2-enamide

10. Unii-xc41avd567

11. Nalfurafin

12. 17-cyclopropylmethyl-3,14beta-dihydroxy-4,5alpha-epoxy-6beta-(n-methyl-trans-3-(3-furyl)acrylamido)morphinan

13. 17-cyclopropylmethyl-3,14beta-dihydroxy-4,5alpha-epoxy-6beta-[n-methyl-trans-3-(3-furyl)acrylamido]morphinan

14. Nalfurafine [mi]

15. Nalfurafine [who-dd]

16. Gtpl1651

17. Schembl7076050

18. Trk820

19. Schembl10029279

20. Dtxsid70905119

21. Chebi:136019

22. Ex-a5501

23. Zinc4393014

24. Bdbm50274347

25. Bdbm50325534

26. Db13471

27. Ncgc00390266-01

28. (e)-n-[(4r,4as,7r,7ar,12bs)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]-3-(furan-3-yl)-n-methylprop-2-enamide

29. Hy-12745

30. Q6960874

31. (2e)-n-[(5r,6r)-17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-yl]-3-(furan-3-yl)-n-methylprop-2-enamide Hydrochloride

32. (e)-n-((4r,4as,7r,7ar,12bs)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,3,4,4a,5,6,7,7a-octahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)-3-(furan-3-yl)-n-methylacrylamide

33. 2-propenamide, N-((5.alpha.,6.beta.)-17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-yl)-3-(3-furanyl)-n-methyl-, (2e)-

2.4 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₂N₂O₅
Molecular Weight	476.6 g/mol
XLogP3	1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	476.23112213 g/mol
Monoisotopic Mass	476.23112213 g/mol
Topological Polar Surface Area	86.4 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	893
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1