5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate

C18H23N5O6S — CID 175452445

IUPAC5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate
SMILESCOc1cc2ncc(C#N)c(NCCCCCNS(=O)(=O)OC(N)=O)c2cc1OC
InChIInChI=1S/C18H23N5O6S/c1-27-15-8-13-14(9-16(15)28-2)22-11-12(10-19)17(13)21-6-4-3-5-7-23-30(25,26)29-18(20)24/h8-9,11,23H,3-7H2,1-2H3,(H2,20,24)(H,21,22)
InChIKeyBJJGJDPTWKOHJB-UHFFFAOYSA-N
MW437.48 g/mol
LogP1.64
Rot. Bonds11

About 5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate

5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate (PubChem CID 175452445) has the molecular formula C18H23N5O6S and a molecular weight of 437.48 g/mol. Its IUPAC name is 5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate.

Molecular Properties

Compound Name5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate
PubChem CID175452445
Molecular FormulaC18H23N5O6S
Molecular Weight437.48 g/mol
Exact Mass437.14
IUPAC Name5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate
SMILESCOc1cc2ncc(C#N)c(NCCCCCNS(=O)(=O)OC(N)=O)c2cc1OC
InChIInChI=1S/C18H23N5O6S/c1-27-15-8-13-14(9-16(15)28-2)22-11-12(10-19)17(13)21-6-4-3-5-7-23-30(25,26)29-18(20)24/h8-9,11,23H,3-7H2,1-2H3,(H2,20,24)(H,21,22)
InChIKeyBJJGJDPTWKOHJB-UHFFFAOYSA-N
XLogP1.64
TPSA165.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate
CID 175452464
tert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid
CID 166071311
3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid
CID 166693177
4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824040
4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824049
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
2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]benzamide
CID 22466655
6-chloro-4-(ethylamino)-7-methoxyquinoline-3-carbonitrile
CID 107623067
4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5330471
4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466547
4-(3-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328853

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate?
The IUPAC name of 5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate (CID 175452445) is 5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate.
What is the SMILES notation for 5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate?
The canonical SMILES for 5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate is COc1cc2ncc(C#N)c(NCCCCCNS(=O)(=O)OC(N)=O)c2cc1OC.
What is the InChIKey of 5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate?
The InChIKey is BJJGJDPTWKOHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O6S/c1-27-15-8-13-14(9-16(15)28-2)22-11-12(10-19)17(13)21-6-4-3-5-7-23-30(25,26)29-18(20)24/h8-9,11,23H,3-7H2,1-2H3,(H2,20,24)(H,21,22).
What are the key properties of 5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate?
5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate has a molecular weight of 437.48 g/mol, XLogP of 1.64, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate is sourced from PubChem (CID 175452445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).