N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine

C21H23FN4O2S — CID 59534879

IUPACN-(1-ethylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(F)n3)cc3ccncc23)CC1
InChIInChI=1S/C21H23FN4O2S/c1-2-29(27,28)26-10-7-17(8-11-26)24-20-13-16(19-4-3-5-21(22)25-19)12-15-6-9-23-14-18(15)20/h3-6,9,12-14,17,24H,2,7-8,10-11H2,1H3
InChIKeyJOIUKVRLRBKGOL-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.66
Rot. Bonds5

About N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine

N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine (PubChem CID 59534879) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-ethylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine
PubChem CID59534879
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC NameN-(1-ethylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(F)n3)cc3ccncc23)CC1
InChIInChI=1S/C21H23FN4O2S/c1-2-29(27,28)26-10-7-17(8-11-26)24-20-13-16(19-4-3-5-21(22)25-19)12-15-6-9-23-14-18(15)20/h3-6,9,12-14,17,24H,2,7-8,10-11H2,1H3
InChIKeyJOIUKVRLRBKGOL-UHFFFAOYSA-N
XLogP3.66
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine?
The IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine (CID 59534879) is N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine.
What is the SMILES notation for N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine?
The canonical SMILES for N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine is CCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(F)n3)cc3ccncc23)CC1.
What is the InChIKey of N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine?
The InChIKey is JOIUKVRLRBKGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-2-29(27,28)26-10-7-17(8-11-26)24-20-13-16(19-4-3-5-21(22)25-19)12-15-6-9-23-14-18(15)20/h3-6,9,12-14,17,24H,2,7-8,10-11H2,1H3.
What are the key properties of N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine?
N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine has a molecular weight of 414.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine is sourced from PubChem (CID 59534879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).