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Home> Hot Product Listed M   > MOLPORT-007-456-742
709031-43-6 structure

MOLPORT-007-456-742

Iupac Name:tert-butyl N-[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CAS No.:709031-43-6
Molecular Weight:415.534
Molecular Formula:C18H22CLN3O2 (isomer)
Names and Identifiers
Synonyms

2-(1h-1,3-benzodiazol-1-yl)-n-[3-(n-methylmethanesulfonamido)propyl]propanamide MCULE-1569502950 T6565994 Z384535564

Inchi
InChI=1S/C23H33N3O4/c1-21(2,3)30-20(28)25-18(19(27)26-16(11-24)5-15-6-17(15)26)22-7-13-4-14(8-22)10-23(29,9-13)12-22/h13-18,29H,4-10,12H2,1-3H3,(H,25,28)
InChkey
DZEAFYQJPRVNIQ-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)OC(=O)NC(C(=O)N1C(CC2C1C2)C#N)C34CC5CC(C3)CC(C5)(C4)O
Properties
Refractive Index
1.594
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:415.534g/mol
  • Molecular Formula:C18H22CLN3O2
  • Compound Is Canonicalized:True
  • Exact Mass:415.247
  • Monoisotopic Mass:415.247
  • Complexity:810
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:103A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:6
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB7OAAAAAAAAAAAAAAAGAAAAWAAAAA8YMGCAAAAAAAAAAAAHgAQCAAAD2zBgAQCCAPABgAY BAEQGAAAAAAAAAAAAIGIAAEAwBIAgCAcQAAEBgCAAAm43PLPAAAAAAAAAAAAAAYAAAAAAAAAAAAA AA==
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