CAS 171752-68-4

Chemistry, 1 End Use API, 5 Related Intermediates

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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

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 Formula	C₂₀H₁₉ClN₂O₄
Molecular Weight	386.8 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	386.1033348 g/mol
Monoisotopic Mass	386.1033348 g/mol
Topological Polar Surface Area	72.6 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	544
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2