(4aR)-6-butylsulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C24H32FN3O4S — CID 11591048

IUPAC(4aR)-6-butylsulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCCCCS(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(COCCOC)C1
InChIInChI=1S/C24H32FN3O4S/c1-3-4-13-33(29,30)27-10-9-20-14-23-19(15-24(20,17-27)18-32-12-11-31-2)16-26-28(23)22-7-5-21(25)6-8-22/h5-8,14,16H,3-4,9-13,15,17-18H2,1-2H3/t24-/m1/s1
InChIKeyUQFDUMZSEMWVEP-XMMPIXPASA-N
MW477.60 g/mol
LogP3.44
Rot. Bonds10

About (4aR)-6-butylsulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

(4aR)-6-butylsulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 11591048) has the molecular formula C24H32FN3O4S and a molecular weight of 477.60 g/mol. Its IUPAC name is (4aR)-6-butylsulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aR)-6-butylsulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID11591048
Molecular FormulaC24H32FN3O4S
Molecular Weight477.60 g/mol
Exact Mass477.21
IUPAC Name(4aR)-6-butylsulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCCCCS(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(COCCOC)C1
InChIInChI=1S/C24H32FN3O4S/c1-3-4-13-33(29,30)27-10-9-20-14-23-19(15-24(20,17-27)18-32-12-11-31-2)16-26-28(23)22-7-5-21(25)6-8-22/h5-8,14,16H,3-4,9-13,15,17-18H2,1-2H3/t24-/m1/s1
InChIKeyUQFDUMZSEMWVEP-XMMPIXPASA-N
XLogP3.44
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]propanenitrile
CID 67096861
(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 86669985
(4aR)-6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 56848920
(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 56848865
(4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 70645416
1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 66779864
(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 71715251
1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 78156662
2-[2-[[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]ethylamino]ethanol
CID 71063596
7-[[4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-2H-pyrido[3,2-b][1,4]oxazine
CID 66780493
1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 66779911
[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium
CID 147831002

Frequently Asked Questions

What is the IUPAC name of (4aR)-6-butylsulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aR)-6-butylsulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 11591048) is (4aR)-6-butylsulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for (4aR)-6-butylsulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aR)-6-butylsulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is CCCCS(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(COCCOC)C1.
What is the InChIKey of (4aR)-6-butylsulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is UQFDUMZSEMWVEP-XMMPIXPASA-N. The full InChI is InChI=1S/C24H32FN3O4S/c1-3-4-13-33(29,30)27-10-9-20-14-23-19(15-24(20,17-27)18-32-12-11-31-2)16-26-28(23)22-7-5-21(25)6-8-22/h5-8,14,16H,3-4,9-13,15,17-18H2,1-2H3/t24-/m1/s1.
What are the key properties of (4aR)-6-butylsulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
(4aR)-6-butylsulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 477.60 g/mol, XLogP of 3.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6-butylsulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 11591048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).