3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate

C16H19N5O6S — CID 175452464

IUPAC3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate
SMILESCOc1cc2ncc(C#N)c(NCCCNS(=O)(=O)OC(N)=O)c2cc1OC
InChIInChI=1S/C16H19N5O6S/c1-25-13-6-11-12(7-14(13)26-2)20-9-10(8-17)15(11)19-4-3-5-21-28(23,24)27-16(18)22/h6-7,9,21H,3-5H2,1-2H3,(H2,18,22)(H,19,20)
InChIKeyPGILMEVYVYNBNV-UHFFFAOYSA-N
MW409.42 g/mol
LogP0.86
Rot. Bonds9

About 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate

3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate (PubChem CID 175452464) 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]propylsulfamoyl carbamate.

Molecular Properties

Compound Name3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate
PubChem CID175452464
Molecular FormulaC16H19N5O6S
Molecular Weight409.42 g/mol
Exact Mass409.11
IUPAC Name3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate
SMILESCOc1cc2ncc(C#N)c(NCCCNS(=O)(=O)OC(N)=O)c2cc1OC
InChIInChI=1S/C16H19N5O6S/c1-25-13-6-11-12(7-14(13)26-2)20-9-10(8-17)15(11)19-4-3-5-21-28(23,24)27-16(18)22/h6-7,9,21H,3-5H2,1-2H3,(H2,18,22)(H,19,20)
InChIKeyPGILMEVYVYNBNV-UHFFFAOYSA-N
XLogP0.86
TPSA165.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate
CID 175452445
3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid
CID 166693177
tert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid
CID 166071311
4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824049
4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824040
2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]benzamide
CID 22466655
tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate
CID 156824072
tert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid
CID 166071320
6-chloro-4-(ethylamino)-7-methoxyquinoline-3-carbonitrile
CID 107623067
4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466547
4-(3-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328853
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate?
The IUPAC name of 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate (CID 175452464) is 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate.
What is the SMILES notation for 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate?
The canonical SMILES for 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate is COc1cc2ncc(C#N)c(NCCCNS(=O)(=O)OC(N)=O)c2cc1OC.
What is the InChIKey of 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate?
The InChIKey is PGILMEVYVYNBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O6S/c1-25-13-6-11-12(7-14(13)26-2)20-9-10(8-17)15(11)19-4-3-5-21-28(23,24)27-16(18)22/h6-7,9,21H,3-5H2,1-2H3,(H2,18,22)(H,19,20).
What are the key properties of 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate?
3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate has a molecular weight of 409.42 g/mol, XLogP of 0.86, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate is sourced from PubChem (CID 175452464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).