N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide

C24H25N7O4S — CID 155477943

About N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide

N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide (PubChem CID 155477943) has the molecular formula C24H25N7O4S and a molecular weight of 507.58 g/mol. Its IUPAC name is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide.

Molecular Properties

• Compound Name: N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide
• PubChem CID: 155477943
• Molecular Formula: C24H25N7O4S
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.17
• IUPAC Name: N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide
• SMILES: CCS(=O)(=O)N1CC(CC#N)(NC(=O)C(=O)Nc2cc3cc(-c4cnccc4C)cc(N)c3cn2)C1
• InChI: InChI=1S/C24H25N7O4S/c1-3-36(34,35)31-13-24(14-31,5-6-25)30-23(33)22(32)29-21-10-17-8-16(9-20(26)19(17)12-28-21)18-11-27-7-4-15(18)2/h4,7-12H,3,5,13-14,26H2,1-2H3,(H,30,33)(H,28,29,32)
• InChIKey: JAIQVTIEVNZHJK-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 171.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide?

The IUPAC name of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide (CID 155477943) is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide.

What is the SMILES notation for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide?

The canonical SMILES for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide is CCS(=O)(=O)N1CC(CC#N)(NC(=O)C(=O)Nc2cc3cc(-c4cnccc4C)cc(N)c3cn2)C1.

What is the InChIKey of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide?

The InChIKey is JAIQVTIEVNZHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4S/c1-3-36(34,35)31-13-24(14-31,5-6-25)30-23(33)22(32)29-21-10-17-8-16(9-20(26)19(17)12-28-21)18-11-27-7-4-15(18)2/h4,7-12H,3,5,13-14,26H2,1-2H3,(H,30,33)(H,28,29,32).

What are the key properties of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide?

N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide has a molecular weight of 507.58 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide is sourced from PubChem (CID 155477943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).