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

C20H23N7O5S — CID 12044284

IUPACN-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2cccc3cnccc23)c(=O)n1CC(=O)NCCON=C(N)N
InChIInChI=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)
InChIKeyXMYMUAIHMFIKCS-UHFFFAOYSA-N
MW473.52 g/mol
LogP-0.17
Rot. Bonds9

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 NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide
PubChem CID12044284
Molecular FormulaC20H23N7O5S
Molecular Weight473.52 g/mol
Exact Mass473.15
IUPAC NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2cccc3cnccc23)c(=O)n1CC(=O)NCCON=C(N)N
InChIInChI=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)
InChIKeyXMYMUAIHMFIKCS-UHFFFAOYSA-N
XLogP-0.17
TPSA183.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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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).