8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline

C23H22F3N3OS — CID 141097236

IUPAC8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline
SMILESCOc1cccc2c(CN3CN(c4ccc(SC(F)(F)F)cc4)CC34CC4)ccnc12
InChIInChI=1S/C23H22F3N3OS/c1-30-20-4-2-3-19-16(9-12-27-21(19)20)13-29-15-28(14-22(29)10-11-22)17-5-7-18(8-6-17)31-23(24,25)26/h2-9,12H,10-11,13-15H2,1H3
InChIKeyFXUNFFOULAYXFQ-UHFFFAOYSA-N
MW445.51 g/mol
LogP5.67
Rot. Bonds5

About 8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline

8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline (PubChem CID 141097236) has the molecular formula C23H22F3N3OS and a molecular weight of 445.51 g/mol. Its IUPAC name is 8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline.

Molecular Properties

Compound Name8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline
PubChem CID141097236
Molecular FormulaC23H22F3N3OS
Molecular Weight445.51 g/mol
Exact Mass445.14
IUPAC Name8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline
SMILESCOc1cccc2c(CN3CN(c4ccc(SC(F)(F)F)cc4)CC34CC4)ccnc12
InChIInChI=1S/C23H22F3N3OS/c1-30-20-4-2-3-19-16(9-12-27-21(19)20)13-29-15-28(14-22(29)10-11-22)17-5-7-18(8-6-17)31-23(24,25)26/h2-9,12H,10-11,13-15H2,1H3
InChIKeyFXUNFFOULAYXFQ-UHFFFAOYSA-N
XLogP5.67
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline with MolForge

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Related Compounds

(2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155515850
8-[[4-(Trifluoromethylsulfanyl)phenyl]methoxy]quinoline
CID 172435308
1-[(8-Methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
CID 68446560
1-[(8-Methoxyquinolin-4-yl)methyl]-5-methyl-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
CID 68446967
4-[(3-Methoxyquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 68447067
1-[(5-Methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
CID 68447085
1-[(7-Methoxyquinolin-4-yl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
CID 68448222
4-[(7-Methoxyquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 68448437
1-[(3-Methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
CID 68448500
1-[(3-Methoxyquinolin-4-yl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
CID 68448758
1-[(3-Methoxyquinolin-4-yl)methyl]-5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
CID 68449288
4-[(8-Methoxyquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 68449330

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline?
The IUPAC name of 8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline (CID 141097236) is 8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline.
What is the SMILES notation for 8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline?
The canonical SMILES for 8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline is COc1cccc2c(CN3CN(c4ccc(SC(F)(F)F)cc4)CC34CC4)ccnc12.
What is the InChIKey of 8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline?
The InChIKey is FXUNFFOULAYXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3OS/c1-30-20-4-2-3-19-16(9-12-27-21(19)20)13-29-15-28(14-22(29)10-11-22)17-5-7-18(8-6-17)31-23(24,25)26/h2-9,12H,10-11,13-15H2,1H3.
What are the key properties of 8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline?
8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline has a molecular weight of 445.51 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline is sourced from PubChem (CID 141097236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).