4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile

C17H21N3O2S — CID 156823975

IUPAC4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(SCCCCCN)c2cc1OC
InChIInChI=1S/C17H21N3O2S/c1-21-15-8-13-14(9-16(15)22-2)20-11-12(10-19)17(13)23-7-5-3-4-6-18/h8-9,11H,3-7,18H2,1-2H3
InChIKeyHZQSDKHPALEFEB-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.34
Rot. Bonds8

About 4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile

4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 156823975) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID156823975
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(SCCCCCN)c2cc1OC
InChIInChI=1S/C17H21N3O2S/c1-21-15-8-13-14(9-16(15)22-2)20-11-12(10-19)17(13)23-7-5-3-4-6-18/h8-9,11H,3-7,18H2,1-2H3
InChIKeyHZQSDKHPALEFEB-UHFFFAOYSA-N
XLogP3.34
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824040
4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824049
tert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid
CID 166071320
tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate
CID 156824072
4-(4-bromophenyl)sulfonylsulfanyl-6,7-dimethoxyquinoline-3-carbonitrile
CID 141004579
4-(dimethylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 11666049
4-(3-methoxypropylsulfanyl)quinoline-3-carbonitrile
CID 55262081
4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile
CID 11727096
7-fluoro-6-methoxy-4-methylquinoline-3-carbonitrile
CID 59849538
6-methoxy-4-methyl-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
CID 69171695
4-(4-bromophenyl)-6,7-dimethoxyquinoline-3-carbonitrile
CID 174463121
4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5330471

Frequently Asked Questions

What is the IUPAC name of 4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile (CID 156823975) is 4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(SCCCCCN)c2cc1OC.
What is the InChIKey of 4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is HZQSDKHPALEFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-21-15-8-13-14(9-16(15)22-2)20-11-12(10-19)17(13)23-7-5-3-4-6-18/h8-9,11H,3-7,18H2,1-2H3.
What are the key properties of 4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 331.44 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 156823975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).