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

C22H26ClN3O2 — CID 22175932

IUPAC2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(CC(N)=O)ccc2c1=O.Cl
InChIInChI=1S/C22H25N3O2.ClH/c1-14(2)13-25-19(12-23)21(16-6-4-3-5-7-16)18-10-15(11-20(24)26)8-9-17(18)22(25)27;/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26);1H
InChIKeyWGDVKMOUCMIEHG-UHFFFAOYSA-N
MW399.92 g/mol
LogP3.23
Rot. Bonds6

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

2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride (PubChem CID 22175932) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride
PubChem CID22175932
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(CC(N)=O)ccc2c1=O.Cl
InChIInChI=1S/C22H25N3O2.ClH/c1-14(2)13-25-19(12-23)21(16-6-4-3-5-7-16)18-10-15(11-20(24)26)8-9-17(18)22(25)27;/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26);1H
InChIKeyWGDVKMOUCMIEHG-UHFFFAOYSA-N
XLogP3.23
TPSA91.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]acetamide;hydrochloride?
The IUPAC name of 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride (CID 22175932) is 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride is CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(CC(N)=O)ccc2c1=O.Cl.
What is the InChIKey of 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride?
The InChIKey is WGDVKMOUCMIEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.ClH/c1-14(2)13-25-19(12-23)21(16-6-4-3-5-7-16)18-10-15(11-20(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]acetamide;hydrochloride?
2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride has a molecular weight of 399.92 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride is sourced from PubChem (CID 22175932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).