tert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid

C22H31N5O6S — CID 166071311

IUPACtert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid
SMILESCOc1cc2ncc(C#N)c(NCCCCCNS(=O)(=O)N(C(=O)O)C(C)(C)C)c2cc1OC
InChIInChI=1S/C22H31N5O6S/c1-22(2,3)27(21(28)29)34(30,31)26-10-8-6-7-9-24-20-15(13-23)14-25-17-12-19(33-5)18(32-4)11-16(17)20/h11-12,14,26H,6-10H2,1-5H3,(H,24,25)(H,28,29)
InChIKeyPNOWIXLDXBANFL-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.32
Rot. Bonds11

About tert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid

tert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid (PubChem CID 166071311) has the molecular formula C22H31N5O6S and a molecular weight of 493.59 g/mol. Its IUPAC name is tert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid
PubChem CID166071311
Molecular FormulaC22H31N5O6S
Molecular Weight493.59 g/mol
Exact Mass493.20
IUPAC Nametert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid
SMILESCOc1cc2ncc(C#N)c(NCCCCCNS(=O)(=O)N(C(=O)O)C(C)(C)C)c2cc1OC
InChIInChI=1S/C22H31N5O6S/c1-22(2,3)27(21(28)29)34(30,31)26-10-8-6-7-9-24-20-15(13-23)14-25-17-12-19(33-5)18(32-4)11-16(17)20/h11-12,14,26H,6-10H2,1-5H3,(H,24,25)(H,28,29)
InChIKeyPNOWIXLDXBANFL-UHFFFAOYSA-N
XLogP3.32
TPSA153.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid
CID 166071320
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
3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate
CID 175452464
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
6-chloro-4-(ethylamino)-7-methoxyquinoline-3-carbonitrile
CID 107623067
(4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate
CID 141337524
tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid
CID 155099988
4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5330471
4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466547

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid?
The IUPAC name of tert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid (CID 166071311) is tert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid.
What is the SMILES notation for tert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid?
The canonical SMILES for tert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid is COc1cc2ncc(C#N)c(NCCCCCNS(=O)(=O)N(C(=O)O)C(C)(C)C)c2cc1OC.
What is the InChIKey of tert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid?
The InChIKey is PNOWIXLDXBANFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O6S/c1-22(2,3)27(21(28)29)34(30,31)26-10-8-6-7-9-24-20-15(13-23)14-25-17-12-19(33-5)18(32-4)11-16(17)20/h11-12,14,26H,6-10H2,1-5H3,(H,24,25)(H,28,29).
What are the key properties of tert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid?
tert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid has a molecular weight of 493.59 g/mol, XLogP of 3.32, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid is sourced from PubChem (CID 166071311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).