N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide

C20H23N7O5S — CID 12044284

About N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide

N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide (PubChem CID 12044284) has the molecular formula C20H23N7O5S and a molecular weight of 473.52 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide
• PubChem CID: 12044284
• Molecular Formula: C20H23N7O5S
• Molecular Weight: 473.52 g/mol
• Exact Mass: 473.15
• IUPAC Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide
• SMILES: Cc1ccc(NS(=O)(=O)c2cccc3cnccc23)c(=O)n1CC(=O)NCCON=C(N)N
• InChI: InChI=1S/C20H23N7O5S/c1-13-5-6-16(19(29)27(13)12-18(28)24-9-10-32-25-20(21)22)26-33(30,31)17-4-2-3-14-11-23-8-7-15(14)17/h2-8,11,26H,9-10,12H2,1H3,(H,24,28)(H4,21,22,25)
• InChIKey: XMYMUAIHMFIKCS-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 183.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.52
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide?

The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide (CID 12044284) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide.

What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide?

The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide is Cc1ccc(NS(=O)(=O)c2cccc3cnccc23)c(=O)n1CC(=O)NCCON=C(N)N.

What is the InChIKey of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide?

The InChIKey is XMYMUAIHMFIKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O5S/c1-13-5-6-16(19(29)27(13)12-18(28)24-9-10-32-25-20(21)22)26-33(30,31)17-4-2-3-14-11-23-8-7-15(14)17/h2-8,11,26H,9-10,12H2,1H3,(H,24,28)(H4,21,22,25).

What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide?

N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide has a molecular weight of 473.52 g/mol, XLogP of -0.17, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide is sourced from PubChem (CID 12044284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).