5-bromo-4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid

C15H17BrN2O3 — CID 169451908

IUPAC5-bromo-4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid
SMILESCOc1cc(NC(CBr)CCC(=O)O)c2ncccc2c1
InChIInChI=1S/C15H17BrN2O3/c1-21-12-7-10-3-2-6-17-15(10)13(8-12)18-11(9-16)4-5-14(19)20/h2-3,6-8,11,18H,4-5,9H2,1H3,(H,19,20)
InChIKeyIHYSLKLUDHFUAU-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.28
Rot. Bonds7

About 5-bromo-4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid

5-bromo-4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid (PubChem CID 169451908) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 5-bromo-4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid.

Molecular Properties

Compound Name5-bromo-4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid
PubChem CID169451908
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name5-bromo-4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid
SMILESCOc1cc(NC(CBr)CCC(=O)O)c2ncccc2c1
InChIInChI=1S/C15H17BrN2O3/c1-21-12-7-10-3-2-6-17-15(10)13(8-12)18-11(9-16)4-5-14(19)20/h2-3,6-8,11,18H,4-5,9H2,1H3,(H,19,20)
InChIKeyIHYSLKLUDHFUAU-UHFFFAOYSA-N
XLogP3.28
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]butanediamide
CID 171352046
N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride
CID 90664753
1-N,1-N-diethyl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine;urea
CID 21115016
N-(6-methoxyquinolin-8-yl)benzamide
CID 684962
2-amino-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
CID 14370815
N-heptan-2-yl-6-methoxyquinolin-8-amine
CID 70828579
(2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid
CID 70681420
2-[4-[(6-methoxyquinolin-8-yl)amino]hexyl]isoindole-1,3-dione
CID 45028330
1-[bis(4-methoxyphenyl)methylideneamino]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 118713297
1,1,4-trideuterio-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
CID 53340987
3-N,5-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-3,5-dicarboxamide;hydrochloride
CID 53324732
N-(6-methoxyquinolin-8-yl)cyclohexanecarboxamide
CID 684971

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid?
The IUPAC name of 5-bromo-4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid (CID 169451908) is 5-bromo-4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid.
What is the SMILES notation for 5-bromo-4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid?
The canonical SMILES for 5-bromo-4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid is COc1cc(NC(CBr)CCC(=O)O)c2ncccc2c1.
What is the InChIKey of 5-bromo-4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid?
The InChIKey is IHYSLKLUDHFUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-21-12-7-10-3-2-6-17-15(10)13(8-12)18-11(9-16)4-5-14(19)20/h2-3,6-8,11,18H,4-5,9H2,1H3,(H,19,20).
What are the key properties of 5-bromo-4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid?
5-bromo-4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid has a molecular weight of 353.22 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid is sourced from PubChem (CID 169451908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).