CAS 1042695-87-3

Chemistry, 1 End Use API, 19 Related Intermediates

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Also known as: 1042695-87-3, (1r,2r,4s)-2-[(5-hexen-1-ylmethylamino)carbonyl]-4-[[7-methoxy-8- methyl- 2-[4-(1-isopropyl)-2-thiazolyl]-4-quinolinyl]oxy]- cyclopentanecarboxylic acid methyl ester, Schembl7934082, Dtxsid901100096, Amy40319, (1r,2r,4s)-2-((5-hexen-1-ylmethylamino)carbonyl)-4-((7-methoxy-8-methyl-2-(4-(1-isopropyl)-2-thiazolyl)-4-quinolinyl)oxy)cyclopentanecarboxylic acid methyl ester

Molecular Formula

C₃₂H₄₁N₃O₅S

Molecular Weight

579.8 g/mol

InChI Key

OHDHGPWHGQPFCD-QPTUXGOLSA-N

1 2D Structure

CAS 1042695-87-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate

2.1.2 InChI

InChI=1S/C32H41N3O5S/c1-8-9-10-11-14-35(5)31(36)23-15-21(16-24(23)32(37)39-7)40-28-17-25(30-34-26(18-41-30)19(2)3)33-29-20(4)27(38-6)13-12-22(28)29/h8,12-13,17-19,21,23-24H,1,9-11,14-16H2,2-7H3/t21-,23+,24+/m0/s1

2.1.3 InChI Key

OHDHGPWHGQPFCD-QPTUXGOLSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC2=C1N=C(C=C2OC3CC(C(C3)C(=O)OC)C(=O)N(C)CCCCC=C)C4=NC(=CS4)C(C)C)OC

2.1.5 Isomeric SMILES

CC1=C(C=CC2=C1N=C(C=C2O[C@H]3C[C@H]([C@@H](C3)C(=O)OC)C(=O)N(C)CCCCC=C)C4=NC(=CS4)C(C)C)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1042695-87-3

2. (1r,2r,4s)-2-[(5-hexen-1-ylmethylamino)carbonyl]-4-[[7-methoxy-8- Methyl- 2-[4-(1-isopropyl)-2-thiazolyl]-4-quinolinyl]oxy]- Cyclopentanecarboxylic Acid Methyl Ester

3. Schembl7934082

4. Dtxsid901100096

5. Amy40319

6. (1r,2r,4s)-2-((5-hexen-1-ylmethylamino)carbonyl)-4-((7-methoxy-8-methyl-2-(4-(1-isopropyl)-2-thiazolyl)-4-quinolinyl)oxy)cyclopentanecarboxylic Acid Methyl Ester

7. (1r,2r,4s)-2-[(5-hexen-1-ylmethylamino)carbonyl]-4-[[7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinyl]oxy]cyclopentanecarboxylic Acid Methyl Ester

8. (1r,2r,4s)-methyl 2-(hex-5-en-1-yl(methyl)carbamoyl)-4-((2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl)oxy)cyclopentanecarboxylate

9. Methyl (1r,2r,4s)-2-[(5-hexen-1-ylmethylamino)carbonyl]-4-[[7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinyl]oxy]cyclopentanecarboxylate

10. Methyl (1r,2r,4s)-2-[5-hexen-1-yl(methyl)carbamoyl]-4-[[2-(4-iso-propyl-1,3-thiazol-2-yl)-7-methoxy-8-methyl-4-quinolinyl]oxy]cyclopentane-carboxylate

2.3 Create Date

2010-07-19

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₄₁N₃O₅S
Molecular Weight	579.8 g/mol
XLogP3	6.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	13
Exact Mass	579.27669259 g/mol
Monoisotopic Mass	579.27669259 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	889
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

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(1R,2R,4S)-2-[(5-Hexen-1-ylmethylamino)carbonyl]-4-[[7-...

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CAS Number

CAS-1042695-87-3

End Use API

Simeprevir

About the Company

Beijing Mesochem Technology Co. Ltd., which is located in the national economic and technological develop...

Beijing Mesochem Technology Co. Ltd., which is located in the national economic and technological development area of Yizhuang, China, manufactures pharmaceutical chemicals, fine chemicals and fundamental chemical materials. It has an efficient research and development team. Beijing Mesochem provides its customers customized development, craft optimization, contract customization and outsourcing services. The company has a well-established industrial base in Weinan, Shanxi Province. The production base features a 20,000 ㎡ plant with a production capacity of over 8,000 MT per year.

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