6-(1-methylindazol-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C23H25N5O2S — CID 59534768

IUPAC6-(1-methylindazol-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCn1ncc2ccc(-c3cc(NC4CCN(S(C)(=O)=O)CC4)c4cnccc4c3)cc21
InChIInChI=1S/C23H25N5O2S/c1-27-23-13-16(3-4-18(23)14-25-27)19-11-17-5-8-24-15-21(17)22(12-19)26-20-6-9-28(10-7-20)31(2,29)30/h3-5,8,11-15,20,26H,6-7,9-10H2,1-2H3
InChIKeyKHWDOZVKRFKFNR-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.62
Rot. Bonds4

About 6-(1-methylindazol-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-(1-methylindazol-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59534768) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 6-(1-methylindazol-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-(1-methylindazol-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59534768
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name6-(1-methylindazol-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCn1ncc2ccc(-c3cc(NC4CCN(S(C)(=O)=O)CC4)c4cnccc4c3)cc21
InChIInChI=1S/C23H25N5O2S/c1-27-23-13-16(3-4-18(23)14-25-27)19-11-17-5-8-24-15-21(17)22(12-19)26-20-6-9-28(10-7-20)31(2,29)30/h3-5,8,11-15,20,26H,6-7,9-10H2,1-2H3
InChIKeyKHWDOZVKRFKFNR-UHFFFAOYSA-N
XLogP3.62
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylindazol-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-(1-methylindazol-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59534768) is 6-(1-methylindazol-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-(1-methylindazol-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-(1-methylindazol-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is Cn1ncc2ccc(-c3cc(NC4CCN(S(C)(=O)=O)CC4)c4cnccc4c3)cc21.
What is the InChIKey of 6-(1-methylindazol-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is KHWDOZVKRFKFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-27-23-13-16(3-4-18(23)14-25-27)19-11-17-5-8-24-15-21(17)22(12-19)26-20-6-9-28(10-7-20)31(2,29)30/h3-5,8,11-15,20,26H,6-7,9-10H2,1-2H3.
What are the key properties of 6-(1-methylindazol-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-(1-methylindazol-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 435.55 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylindazol-6-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).