1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (1S,15R,17R,18S)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate;hydrochloride

2.1.2 InChI

InChI=1S/C22H28N2O3.ClH/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19;/h3-6,14-15,20,23H,7-13H2,1-2H3;1H/t14-,15+,20+,22-;/m1./s1

2.1.3 InChI Key

CVBFKKVQGICEBT-BWXWGAIDSA-N

2.1.4 Canonical SMILES

COCCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.Cl

2.1.5 Isomeric SMILES

COCC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.Cl

2.2 Other Identifiers

2.2.1 UNII

85Z0P8329N

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Zolunicant Hydrochloride

2. 18-methoxycoronaridine Hydrochloride

3. Ln5k0f4gjf

4. 266686-77-5

5. Zolunicant Hydrochloride [usan]

6. 85z0p8329n

7. 1388145-90-1

8. Ibogamine-18-carboxylic Acid, 21-methoxy-, Methyl Ester, Hydrochloride (1:1)

9. Ibogamine-18-carboxylic Acid, 21-methoxy-, Methyl Ester, Monohydrochloride

10. 6,9-methano-5h-pyrido(1',2':1,2)azepino(4,5-b)indole-6(6ah)-carboxylic Acid, 7,8,9,10,12,13-hexahydro-7-(2-methoxyethyl)-, Methyl Ester, Hydrochloride (1:1), (6r,6ar,7s,9s,11r)-rel-

11. Methyl (1s,15r,17r,18s)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate;hydrochloride

12. Unii-ln5k0f4gjf

13. Unii-85z0p8329n

14. Rac-18-methoxycoronaridine Hydrochloride

15. 18-mc Hcl

16. (+/-)-18-mc Hydrochloride

17. Zolunicant Hydrochloride, (-)-

18. (1rs,13rs,17sr)-1-(methoxycarbonyl)-17-(2-methoxyethyl)-3,13-diazapentacyclo(13.3.1.0^2,10^.0^4,9^.0^13,18^)nonadeca-2(10),4,6,8-tetraen-13-ium Chloride

2.4 Create Date

2014-08-25

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₉ClN₂O₃
Molecular Weight	404.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	404.1866705 g/mol
Monoisotopic Mass	404.1866705 g/mol
Topological Polar Surface Area	54.6 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	584
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	2

Zolunicant Hydrochloride

Zolunicant Hydrochloride

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