CAS 1042695-87-3

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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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