2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol

C21H25N3O4 — CID 165371566

IUPAC2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol
SMILESCc1cnc(Nc2ccc3cnccc3c2)cc1OCCOCCOCCO
InChIInChI=1S/C21H25N3O4/c1-16-14-23-21(13-20(16)28-11-10-27-9-8-26-7-6-25)24-19-3-2-18-15-22-5-4-17(18)12-19/h2-5,12-15,25H,6-11H2,1H3,(H,23,24)
InChIKeyJXSDCIJQBKPKQB-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.09
Rot. Bonds11

About 2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol

2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol (PubChem CID 165371566) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol
PubChem CID165371566
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol
SMILESCc1cnc(Nc2ccc3cnccc3c2)cc1OCCOCCOCCO
InChIInChI=1S/C21H25N3O4/c1-16-14-23-21(13-20(16)28-11-10-27-9-8-26-7-6-25)24-19-3-2-18-15-22-5-4-17(18)12-19/h2-5,12-15,25H,6-11H2,1H3,(H,23,24)
InChIKeyJXSDCIJQBKPKQB-UHFFFAOYSA-N
XLogP3.09
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol (CID 165371566) is 2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol is Cc1cnc(Nc2ccc3cnccc3c2)cc1OCCOCCOCCO.
What is the InChIKey of 2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol?
The InChIKey is JXSDCIJQBKPKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-16-14-23-21(13-20(16)28-11-10-27-9-8-26-7-6-25)24-19-3-2-18-15-22-5-4-17(18)12-19/h2-5,12-15,25H,6-11H2,1H3,(H,23,24).
What are the key properties of 2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol?
2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol has a molecular weight of 383.45 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 165371566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).