3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-4H-1,2,4-oxadiazol-5-one;hydrochloride

C22H23ClN4O3 — CID 135788476

About 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-4H-1,2,4-oxadiazol-5-one;hydrochloride

3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-4H-1,2,4-oxadiazol-5-one;hydrochloride (PubChem CID 135788476) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-4H-1,2,4-oxadiazol-5-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-4H-1,2,4-oxadiazol-5-one;hydrochloride
• PubChem CID: 135788476
• Molecular Formula: C22H23ClN4O3
• Molecular Weight: 426.90 g/mol
• Exact Mass: 426.15
• IUPAC Name: 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-4H-1,2,4-oxadiazol-5-one;hydrochloride
• SMILES: CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(-c3noc(=O)[nH]3)ccc2c1=O.Cl
• InChI: InChI=1S/C22H22N4O3.ClH/c1-13(2)12-26-18(11-23)19(14-6-4-3-5-7-14)17-10-15(8-9-16(17)21(26)27)20-24-22(28)29-25-20;/h3-10,13H,11-12,23H2,1-2H3,(H,24,25,28);1H
• InChIKey: BMIVTRVFMYMCOX-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 106.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.90
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-4H-1,2,4-oxadiazol-5-one;hydrochloride?

The IUPAC name of 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-4H-1,2,4-oxadiazol-5-one;hydrochloride (CID 135788476) is 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-4H-1,2,4-oxadiazol-5-one;hydrochloride.

What is the SMILES notation for 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-4H-1,2,4-oxadiazol-5-one;hydrochloride?

The canonical SMILES for 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-4H-1,2,4-oxadiazol-5-one;hydrochloride is CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(-c3noc(=O)[nH]3)ccc2c1=O.Cl.

What is the InChIKey of 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-4H-1,2,4-oxadiazol-5-one;hydrochloride?

The InChIKey is BMIVTRVFMYMCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3.ClH/c1-13(2)12-26-18(11-23)19(14-6-4-3-5-7-14)17-10-15(8-9-16(17)21(26)27)20-24-22(28)29-25-20;/h3-10,13H,11-12,23H2,1-2H3,(H,24,25,28);1H.

What are the key properties of 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-4H-1,2,4-oxadiazol-5-one;hydrochloride?

3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-4H-1,2,4-oxadiazol-5-one;hydrochloride has a molecular weight of 426.90 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-4H-1,2,4-oxadiazol-5-one;hydrochloride is sourced from PubChem (CID 135788476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).