6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C25H29N5O2S — CID 59534763

IUPAC6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCCn1ncc2cc(-c3cc(NC4CCN(S(=O)(=O)CC)CC4)c4cnccc4c3)ccc21
InChIInChI=1S/C25H29N5O2S/c1-3-30-25-6-5-18(13-21(25)16-27-30)20-14-19-7-10-26-17-23(19)24(15-20)28-22-8-11-29(12-9-22)33(31,32)4-2/h5-7,10,13-17,22,28H,3-4,8-9,11-12H2,1-2H3
InChIKeyLKHLMOQJNWYVFZ-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.50
Rot. Bonds6

About 6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59534763) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59534763
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCCn1ncc2cc(-c3cc(NC4CCN(S(=O)(=O)CC)CC4)c4cnccc4c3)ccc21
InChIInChI=1S/C25H29N5O2S/c1-3-30-25-6-5-18(13-21(25)16-27-30)20-14-19-7-10-26-17-23(19)24(15-20)28-22-8-11-29(12-9-22)33(31,32)4-2/h5-7,10,13-17,22,28H,3-4,8-9,11-12H2,1-2H3
InChIKeyLKHLMOQJNWYVFZ-UHFFFAOYSA-N
XLogP4.50
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59534763) is 6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CCn1ncc2cc(-c3cc(NC4CCN(S(=O)(=O)CC)CC4)c4cnccc4c3)ccc21.
What is the InChIKey of 6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is LKHLMOQJNWYVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-3-30-25-6-5-18(13-21(25)16-27-30)20-14-19-7-10-26-17-23(19)24(15-20)28-22-8-11-29(12-9-22)33(31,32)4-2/h5-7,10,13-17,22,28H,3-4,8-9,11-12H2,1-2H3.
What are the key properties of 6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 463.61 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).