CAS 1531-23-3

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Also known as: 1531-23-3, 3-methoxymorphinan, 3-methoxymorphinan, (+)-, Chembl1638, Sh6r750lwz, (1s,9s,10s)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

Molecular Formula

C₁₇H₂₃NO

Molecular Weight

257.37 g/mol

InChI Key

ILNSWVUXAPSPEH-PVAVHDDUSA-N

FDA UNII

SH6R750LWZ

1 2D Structure

CAS 1531-23-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

2.1.2 InChI

InChI=1S/C17H23NO/c1-19-13-6-5-12-10-16-14-4-2-3-7-17(14,8-9-18-16)15(12)11-13/h5-6,11,14,16,18H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1

2.1.3 InChI Key

ILNSWVUXAPSPEH-PVAVHDDUSA-N

2.1.4 Canonical SMILES

COC1=CC2=C(CC3C4C2(CCCC4)CCN3)C=C1

2.1.5 Isomeric SMILES

COC1=CC2=C(C[C@H]3[C@@H]4[C@]2(CCCC4)CCN3)C=C1

2.2 Other Identifiers

2.2.1 UNII

SH6R750LWZ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-methoxymorphinan

2. 3-methoxymorphinan Hydrobromide, (9alpha,13alpha,14alpha)-isomer

3. 3-methoxymorphinan Hydrochloride

4. 3-methoxymorphinan Hydrochloride, (14alpha)-(+-)-isomer

5. 3-methoxymorphinan Hydrochloride, (14alpha)-isomer

6. 3-methoxymorphinan, (+-)-isomer

7. 3-methoxymorphinan, (14alpha)-(+-)-isomer

8. 3-methoxymorphinan, (14alpha)-isomer

9. 3-methoxymorphinan, (9alpha,13alpha,14alpha)-isomer

10. Lk-3 Compound

2.3.2 Depositor-Supplied Synonyms

1. 1531-23-3

2. 3-methoxymorphinan

3. 3-methoxymorphinan, (+)-

4. Chembl1638

5. Sh6r750lwz

6. (1s,9s,10s)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

7. Unii-sh6r750lwz

8. Lopac-m-187

9. N-nordextromethorphan

10. Ent-3-methoxymorphinan

11. Morphinan, 3-methoxy-, (9alpha,13alpha,14alpha)-

12. Schembl10064343

13. Zinc1611775

14. Bdbm50497682

15. Ncgc00015637-01

16. Q27289210

17. 3-methoxy-9.alpha.,13.alpha.,14.alpha.-morphinan

18. Dextromethorphan Hydrobromide Impurity A [ep Impurity]

19. Morphinan, 3-methoxy-, (9.alpha.,13.alpha.,14.alpha.)-

20. (1s,9s,10s)-4-methoxy-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene

2.4 Create Date

2006-05-30

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₃NO
Molecular Weight	257.37 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	257.177964357 g/mol
Monoisotopic Mass	257.177964357 g/mol
Topological Polar Surface Area	21.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	344
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1