CAS 171752-68-4

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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

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END USE APIs

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Tadalafil

Interquim SA

Spain

Interquim comes from an international group of 50 companies active in the pharma, hospital, diagnostics, fine chemicals & feed sectors.

Octavius Pharma Pvt. Ltd

India

Octavius Pharma has been empowering lives since 1980 by providing quality products like DC granules, APIs and FDFs.

Willow Birch Pharma

U.S.A

Willow Birch Pharma delivers trusted, high-quality APIs nationwide with unmatched service, compliance, and competitive value.

Century Pharmaceuticals

India

Century has been an API manufacturer for over 40 years & is the partner of choice for multipurpose custom manufacturing projects.

Polpharma

Poland

European CDMO and Gx manufacturer with 75 years of experience in delivering premium APIs to pharmaceutical partners worldwide.

LGM Pharma

U.S.A

LGM Pharma accelerates & optimizes the new product pathway from early development through commercialization.

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