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T6661594 structure
T6661594 structure

T6661594

Iupac Name:1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-hydroxy-2-methylpropyl)urea
CAS No.: 1202400-18-7
Molecular Weight:454.008
Modify Date.: 2021-12-18 13:59
1. Names and Identifiers
1.1 Name
T6661594
1.2 Synonyms

MCULE-4226241644 MOLPORT-009-174-175 n-{4-[(2,6-dimethylmorpholin-4-yl)sulfonyl]phenyl}-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide Z316439010

1.3 CAS No.
1202400-18-7
1.4 CID
44537841
1.5 Molecular Formula
C17H16N4O2 (isomer)
1.6 Inchi
InChI=1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/t18-,23+/m1/s1
1.7 InChkey
GTDPZONCGOCXOD-JPYJTQIMSA-N
1.8 Canonical Smiles
CC(C)C(C(=O)N1CCC(C(C1)(C)C)(C2=CC=C(C=C2)Cl)O)NC(=O)NCC(C)(C)O
1.9 Isomers Smiles
CC(C)[C@H](C(=O)N1CC[C@@](C(C1)(C)C)(C2=CC=C(C=C2)Cl)O)NC(=O)NCC(C)(C)O
2. Computational chemical data
  • Molecular Weight: 454.008g/mol
  • Molecular Formula: C17H16N4O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.8
  • Exact Mass: 453.2394343
  • Monoisotopic Mass: 453.2394343
  • Complexity: 647
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 102
  • Heavy Atom Count: 31
  • Defined Atom Stereocenter Count: 2
  • 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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