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

C17H22N4O2 — CID 156824040

IUPAC4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(NCCCCCN)c2cc1OC
InChIInChI=1S/C17H22N4O2/c1-22-15-8-13-14(9-16(15)23-2)21-11-12(10-19)17(13)20-7-5-3-4-6-18/h8-9,11H,3-7,18H2,1-2H3,(H,20,21)
InChIKeyNAAFLJCXNUHLRX-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.66
Rot. Bonds8

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

4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 156824040) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID156824040
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(NCCCCCN)c2cc1OC
InChIInChI=1S/C17H22N4O2/c1-22-15-8-13-14(9-16(15)23-2)21-11-12(10-19)17(13)20-7-5-3-4-6-18/h8-9,11H,3-7,18H2,1-2H3,(H,20,21)
InChIKeyNAAFLJCXNUHLRX-UHFFFAOYSA-N
XLogP2.66
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824049
5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate
CID 175452445
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
4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156823975
3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid
CID 166693177
6-chloro-4-(ethylamino)-7-methoxyquinoline-3-carbonitrile
CID 107623067
4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5330471
6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile
CID 142857793
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466547
4-(4-ethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055598

Frequently Asked Questions

What is the IUPAC name of 4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile (CID 156824040) is 4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(NCCCCCN)c2cc1OC.
What is the InChIKey of 4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is NAAFLJCXNUHLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-22-15-8-13-14(9-16(15)23-2)21-11-12(10-19)17(13)20-7-5-3-4-6-18/h8-9,11H,3-7,18H2,1-2H3,(H,20,21).
What are the key properties of 4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 314.39 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 156824040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).