6-(1H-indazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C22H23N5O2S — CID 59534723

IUPAC6-(1H-indazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccc4[nH]ncc4c3)cc3ccncc23)CC1
InChIInChI=1S/C22H23N5O2S/c1-30(28,29)27-8-5-19(6-9-27)25-22-12-17(11-16-4-7-23-14-20(16)22)15-2-3-21-18(10-15)13-24-26-21/h2-4,7,10-14,19,25H,5-6,8-9H2,1H3,(H,24,26)
InChIKeyXUMHTZSXNJGVOF-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.61
Rot. Bonds4

About 6-(1H-indazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-(1H-indazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59534723) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 6-(1H-indazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-(1H-indazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59534723
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name6-(1H-indazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccc4[nH]ncc4c3)cc3ccncc23)CC1
InChIInChI=1S/C22H23N5O2S/c1-30(28,29)27-8-5-19(6-9-27)25-22-12-17(11-16-4-7-23-14-20(16)22)15-2-3-21-18(10-15)13-24-26-21/h2-4,7,10-14,19,25H,5-6,8-9H2,1H3,(H,24,26)
InChIKeyXUMHTZSXNJGVOF-UHFFFAOYSA-N
XLogP3.61
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-indazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-(1H-indazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59534723) is 6-(1H-indazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-(1H-indazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-(1H-indazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CS(=O)(=O)N1CCC(Nc2cc(-c3ccc4[nH]ncc4c3)cc3ccncc23)CC1.
What is the InChIKey of 6-(1H-indazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is XUMHTZSXNJGVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-30(28,29)27-8-5-19(6-9-27)25-22-12-17(11-16-4-7-23-14-20(16)22)15-2-3-21-18(10-15)13-24-26-21/h2-4,7,10-14,19,25H,5-6,8-9H2,1H3,(H,24,26).
What are the key properties of 6-(1H-indazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-(1H-indazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 421.53 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-indazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).