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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
    Nalfurafine
    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 Weight 476.6 g/mol
    Molecular Formula C28H32N2O5
    XLogP31
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass476.23112213 g/mol
    Monoisotopic Mass476.23112213 g/mol
    Topological Polar Surface Area86.4 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity893
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 ATC Code

    V - Various

    V03 - All other therapeutic products

    V03A - All other therapeutic products

    V03AX - Other therapeutic products

    V03AX02 - Nalfurafine

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