4-[3-[[6-[4-(trifluoromethylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine

C26H31F3N2O2S — CID 67542875

IUPAC4-[3-[[6-[4-(trifluoromethylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
SMILESFC(F)(F)Sc1ccc(C2CN3CCCC3c3cc(OCCCN4CCOCC4)ccc32)cc1
InChIInChI=1S/C26H31F3N2O2S/c27-26(28,29)34-21-7-4-19(5-8-21)24-18-31-11-1-3-25(31)23-17-20(6-9-22(23)24)33-14-2-10-30-12-15-32-16-13-30/h4-9,17,24-25H,1-3,10-16,18H2
InChIKeyGJMGSQYRHQQTFW-UHFFFAOYSA-N
MW492.61 g/mol
LogP5.68
Rot. Bonds7

About 4-[3-[[6-[4-(trifluoromethylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine

4-[3-[[6-[4-(trifluoromethylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine (PubChem CID 67542875) has the molecular formula C26H31F3N2O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is 4-[3-[[6-[4-(trifluoromethylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[[6-[4-(trifluoromethylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
PubChem CID67542875
Molecular FormulaC26H31F3N2O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Name4-[3-[[6-[4-(trifluoromethylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
SMILESFC(F)(F)Sc1ccc(C2CN3CCCC3c3cc(OCCCN4CCOCC4)ccc32)cc1
InChIInChI=1S/C26H31F3N2O2S/c27-26(28,29)34-21-7-4-19(5-8-21)24-18-31-11-1-3-25(31)23-17-20(6-9-22(23)24)33-14-2-10-30-12-15-32-16-13-30/h4-9,17,24-25H,1-3,10-16,18H2
InChIKeyGJMGSQYRHQQTFW-UHFFFAOYSA-N
XLogP5.68
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(6R,10bS)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-1H-pyridin-2-one
CID 59383351
3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile
CID 67543252
4-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
CID 57431061
6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 57431073
4-[3-[[(6S,10bS)-6-(1,3-thiazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
CID 67543228
(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 59383343
4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile
CID 59383416
4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-N,N-dimethylaniline
CID 59383377
(6S,10bS)-6-(4-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 59383405
(6R,10bS)-6-(4-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 59383365
4-[3-[[(6S,10bS)-6-imidazo[1,2-a]pyridin-3-yl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
CID 67543445
4-[3-[[6-(1-methylbenzimidazol-2-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
CID 57431066

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[6-[4-(trifluoromethylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
The IUPAC name of 4-[3-[[6-[4-(trifluoromethylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine (CID 67542875) is 4-[3-[[6-[4-(trifluoromethylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine.
What is the SMILES notation for 4-[3-[[6-[4-(trifluoromethylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
The canonical SMILES for 4-[3-[[6-[4-(trifluoromethylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine is FC(F)(F)Sc1ccc(C2CN3CCCC3c3cc(OCCCN4CCOCC4)ccc32)cc1.
What is the InChIKey of 4-[3-[[6-[4-(trifluoromethylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
The InChIKey is GJMGSQYRHQQTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O2S/c27-26(28,29)34-21-7-4-19(5-8-21)24-18-31-11-1-3-25(31)23-17-20(6-9-22(23)24)33-14-2-10-30-12-15-32-16-13-30/h4-9,17,24-25H,1-3,10-16,18H2.
What are the key properties of 4-[3-[[6-[4-(trifluoromethylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
4-[3-[[6-[4-(trifluoromethylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine has a molecular weight of 492.61 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[6-[4-(trifluoromethylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine is sourced from PubChem (CID 67542875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).