[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorophenyl]methanol

C23H26FN3O3S — CID 59535188

IUPAC[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorophenyl]methanol
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CO)c(F)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H26FN3O3S/c1-2-31(29,30)27-9-6-20(7-10-27)26-23-13-19(11-17-5-8-25-14-21(17)23)16-3-4-18(15-28)22(24)12-16/h3-5,8,11-14,20,26,28H,2,6-7,9-10,15H2,1H3
InChIKeyYNVYKLQMTLHHEP-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.76
Rot. Bonds6

About [4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorophenyl]methanol

[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorophenyl]methanol (PubChem CID 59535188) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is [4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorophenyl]methanol.

Molecular Properties

Compound Name[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorophenyl]methanol
PubChem CID59535188
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC Name[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorophenyl]methanol
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CO)c(F)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H26FN3O3S/c1-2-31(29,30)27-9-6-20(7-10-27)26-23-13-19(11-17-5-8-25-14-21(17)23)16-3-4-18(15-28)22(24)12-16/h3-5,8,11-14,20,26,28H,2,6-7,9-10,15H2,1H3
InChIKeyYNVYKLQMTLHHEP-UHFFFAOYSA-N
XLogP3.76
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorophenyl]methanol?
The IUPAC name of [4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorophenyl]methanol (CID 59535188) is [4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorophenyl]methanol.
What is the SMILES notation for [4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorophenyl]methanol?
The canonical SMILES for [4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorophenyl]methanol is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CO)c(F)c3)cc3ccncc23)CC1.
What is the InChIKey of [4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorophenyl]methanol?
The InChIKey is YNVYKLQMTLHHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-2-31(29,30)27-9-6-20(7-10-27)26-23-13-19(11-17-5-8-25-14-21(17)23)16-3-4-18(15-28)22(24)12-16/h3-5,8,11-14,20,26,28H,2,6-7,9-10,15H2,1H3.
What are the key properties of [4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorophenyl]methanol?
[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorophenyl]methanol has a molecular weight of 443.54 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorophenyl]methanol is sourced from PubChem (CID 59535188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).