2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide;hydrochloride

C22H26ClN3O3 — CID 22175361

IUPAC2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O.Cl
InChIInChI=1S/C22H25N3O3.ClH/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27;/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26);1H
InChIKeyYGLIKELHOXHWBG-UHFFFAOYSA-N
MW415.92 g/mol
LogP3.07
Rot. Bonds7

About 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide;hydrochloride

2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide;hydrochloride (PubChem CID 22175361) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide;hydrochloride
PubChem CID22175361
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O.Cl
InChIInChI=1S/C22H25N3O3.ClH/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27;/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26);1H
InChIKeyYGLIKELHOXHWBG-UHFFFAOYSA-N
XLogP3.07
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide;hydrochloride?
The IUPAC name of 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide;hydrochloride (CID 22175361) is 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide;hydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide;hydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide;hydrochloride is CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O.Cl.
What is the InChIKey of 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide;hydrochloride?
The InChIKey is YGLIKELHOXHWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3.ClH/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27;/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26);1H.
What are the key properties of 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide;hydrochloride?
2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide;hydrochloride has a molecular weight of 415.92 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide;hydrochloride is sourced from PubChem (CID 22175361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).