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Home> Hot Product Listed F   > F6089-5554
81409-90-7 structure

F6089-5554

Iupac Name:(6aR,9R,
10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,
8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CAS No.:81409-90-7
Molecular Weight:451.60428
Molecular Formula:C19H25N3O4S (isomer)
Names and Identifiers
Synonyms

4-(4-methoxyphenyl)-n-(2-(propylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)tetrahydro-2h-pyran-4-carboxamide 4-(4-methoxyphenyl)-n-[2-(propane-1-sulfonyl)-3,4-dihydro-1h-isoquinolin-7-yl]oxane-4-carboxamide AKOS024531576 MCULE-2672098966 MOLPORT-027-839-728 VU0531621-1 ZINC49511578

Inchi
InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1
InChkey
KORNTPPJEAJQIU-KJXAQDMKSA-N
Canonical Smiles
CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)CC=C
Isomers Smiles
CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)
CC=C
Properties
Melting Point
102-104°C
Refractive Index
1.594
Safety and Handling
HazardClass
9
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:451.60428g/mol
  • Molecular Formula:C19H25N3O4S
  • Exact Mass:451.294725
  • Monoisotopic Mass:451.294725
  • Complexity:713
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:71.7
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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