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Also known as: 171752-68-4, (1r,3r)-9h-pyrido[3,4-b]indole-3-carboxylic acid, 1,2,3,4-tetrahydro-1-(3,4-methylenedioxyph enyl), methyl ester, hydrochloride, Methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate;hydrochloride, Intermediates of tadalafil:(1r,3r)-9h-pyrido[3,4-b]indole-3-carboxylic acid, 1,2,3,4-tetrahydro-1-(3,4-methylenedioxyph enyl), methyl ester, cis isomer, hydrochloride, Cis-(1r,3r)-1,2,3,4-tetrahydro-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole-3-carboxylic acid methyl ester hydrochloride, Schembl1784776
Molecular Formula
C20H19ClN2O4
Molecular Weight
386.8  g/mol
InChI Key
ROYJOKDTCKPQHK-KQKCUOLZSA-N

CAS 171752-68-4
1 2D Structure

CAS 171752-68-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
2.1.2 InChI
InChI=1S/C20H18N2O4.ClH/c1-24-20(23)15-9-13-12-4-2-3-5-14(12)21-19(13)18(22-15)11-6-7-16-17(8-11)26-10-25-16;/h2-8,15,18,21-22H,9-10H2,1H3;1H/t15-,18-;/m1./s1
2.1.3 InChI Key
ROYJOKDTCKPQHK-KQKCUOLZSA-N
2.1.4 Canonical SMILES
COC(=O)C1CC2=C(C(N1)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25.Cl
2.1.5 Isomeric SMILES
COC(=O)[C@H]1CC2=C([C@H](N1)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 171752-68-4

2. (1r,3r)-9h-pyrido[3,4-b]indole-3-carboxylic Acid, 1,2,3,4-tetrahydro-1-(3,4-methylenedioxyph Enyl), Methyl Ester, Hydrochloride

3. Methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate;hydrochloride

4. Intermediates Of Tadalafil:(1r,3r)-9h-pyrido[3,4-b]indole-3-carboxylic Acid, 1,2,3,4-tetrahydro-1-(3,4-methylenedioxyph Enyl), Methyl Ester, Cis Isomer, Hydrochloride

5. Cis-(1r,3r)-1,2,3,4-tetrahydro-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester Hydrochloride

6. Schembl1784776

7. Amy8951

8. Dtxsid80465279

9. Mfcd09842269

10. Akos015888840

11. Ac-20139

12. Ds-16361

13. Cs-0083140

14. (1r,3r)-1,2,3,4-tetrahydro-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester Hcl

15. (1r,3r)-9h-pyrido[3,4-b]indole-3-carboxylic Acid,1,2,3,4-tetrahydro-1-(3,4-methylenedioxyph Enyl),methyl Ester,hydrochloride

16. (1r,3r)-methyl 1-(benzo[d][1,3]dioxol-5-yl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate Hcl

17. (1r,3r)-methyl1-(benzo[d][1,3]dioxol-5-yl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylatehydrochloride

18. Methyl (1r,3r)-1,2,3,4-tetrahydro-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole-3-carboxylate Hydrochloride

19. Methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate Hydrochloride

20. Methyl (1r,3r)-1-(2h-1,3-benzodioxol-5-yl)-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylate Hydrochloride

21. Methyl (1r,3r)-1-(2h-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1h-beta-carboline-3-carboxylate--hydrogen Chloride (1/1)

22. Methyl (1r,3r)-1-(benzo[d][1,3]dioxol-5-yl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate Hydrochloride

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 386.8 g/mol
Molecular Formula C20H19ClN2O4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass386.1033348 g/mol
Monoisotopic Mass386.1033348 g/mol
Topological Polar Surface Area72.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity544
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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