3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid

C16H19N5O6S — CID 166693177

IUPAC3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid
SMILESCOc1cc2ncc(C#N)c(NCCCNS(=O)(=O)NC(=O)O)c2cc1OC
InChIInChI=1S/C16H19N5O6S/c1-26-13-6-11-12(7-14(13)27-2)19-9-10(8-17)15(11)18-4-3-5-20-28(24,25)21-16(22)23/h6-7,9,20-21H,3-5H2,1-2H3,(H,18,19)(H,22,23)
InChIKeyKPJHJXSYBYGPGN-UHFFFAOYSA-N
MW409.42 g/mol
LogP1.03
Rot. Bonds9

About 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid

3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid (PubChem CID 166693177) has the molecular formula C16H19N5O6S and a molecular weight of 409.42 g/mol. Its IUPAC name is 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid.

Molecular Properties

Compound Name3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid
PubChem CID166693177
Molecular FormulaC16H19N5O6S
Molecular Weight409.42 g/mol
Exact Mass409.11
IUPAC Name3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid
SMILESCOc1cc2ncc(C#N)c(NCCCNS(=O)(=O)NC(=O)O)c2cc1OC
InChIInChI=1S/C16H19N5O6S/c1-26-13-6-11-12(7-14(13)27-2)19-9-10(8-17)15(11)18-4-3-5-20-28(24,25)21-16(22)23/h6-7,9,20-21H,3-5H2,1-2H3,(H,18,19)(H,22,23)
InChIKeyKPJHJXSYBYGPGN-UHFFFAOYSA-N
XLogP1.03
TPSA162.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid?
The IUPAC name of 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid (CID 166693177) is 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid.
What is the SMILES notation for 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid?
The canonical SMILES for 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid is COc1cc2ncc(C#N)c(NCCCNS(=O)(=O)NC(=O)O)c2cc1OC.
What is the InChIKey of 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid?
The InChIKey is KPJHJXSYBYGPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O6S/c1-26-13-6-11-12(7-14(13)27-2)19-9-10(8-17)15(11)18-4-3-5-20-28(24,25)21-16(22)23/h6-7,9,20-21H,3-5H2,1-2H3,(H,18,19)(H,22,23).
What are the key properties of 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid?
3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid has a molecular weight of 409.42 g/mol, XLogP of 1.03, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid is sourced from PubChem (CID 166693177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).