4-[[6-butylsulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine

C25H33FN4O3S — CID 67096993

IUPAC4-[[6-butylsulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine
SMILESCCCCS(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(CN2CCOCC2)C1
InChIInChI=1S/C25H33FN4O3S/c1-2-3-14-34(31,32)29-9-8-21-15-24-20(17-27-30(24)23-6-4-22(26)5-7-23)16-25(21,19-29)18-28-10-12-33-13-11-28/h4-7,15,17H,2-3,8-14,16,18-19H2,1H3
InChIKeyZBHHLWXHHPUORE-UHFFFAOYSA-N
MW488.63 g/mol
LogP3.11
Rot. Bonds7

About 4-[[6-butylsulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine

4-[[6-butylsulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine (PubChem CID 67096993) has the molecular formula C25H33FN4O3S and a molecular weight of 488.63 g/mol. Its IUPAC name is 4-[[6-butylsulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[6-butylsulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine
PubChem CID67096993
Molecular FormulaC25H33FN4O3S
Molecular Weight488.63 g/mol
Exact Mass488.23
IUPAC Name4-[[6-butylsulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine
SMILESCCCCS(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(CN2CCOCC2)C1
InChIInChI=1S/C25H33FN4O3S/c1-2-3-14-34(31,32)29-9-8-21-15-24-20(17-27-30(24)23-6-4-22(26)5-7-23)16-25(21,19-29)18-28-10-12-33-13-11-28/h4-7,15,17H,2-3,8-14,16,18-19H2,1H3
InChIKeyZBHHLWXHHPUORE-UHFFFAOYSA-N
XLogP3.11
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-butylsulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine?
The IUPAC name of 4-[[6-butylsulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine (CID 67096993) is 4-[[6-butylsulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine.
What is the SMILES notation for 4-[[6-butylsulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine?
The canonical SMILES for 4-[[6-butylsulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine is CCCCS(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(CN2CCOCC2)C1.
What is the InChIKey of 4-[[6-butylsulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine?
The InChIKey is ZBHHLWXHHPUORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O3S/c1-2-3-14-34(31,32)29-9-8-21-15-24-20(17-27-30(24)23-6-4-22(26)5-7-23)16-25(21,19-29)18-28-10-12-33-13-11-28/h4-7,15,17H,2-3,8-14,16,18-19H2,1H3.
What are the key properties of 4-[[6-butylsulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine?
4-[[6-butylsulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine has a molecular weight of 488.63 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-butylsulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine is sourced from PubChem (CID 67096993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).