6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid

C18H13BrCl2N2O3 — CID 18518416

IUPAC6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid
SMILESCOc1ccc(CNc2c(C(=O)O)c(Cl)nc3ccc(Br)cc23)cc1Cl
InChIInChI=1S/C18H13BrCl2N2O3/c1-26-14-5-2-9(6-12(14)20)8-22-16-11-7-10(19)3-4-13(11)23-17(21)15(16)18(24)25/h2-7H,8H2,1H3,(H,22,23)(H,24,25)
InChIKeyOGSJGUFHLARFBD-UHFFFAOYSA-N
MW456.12 g/mol
LogP5.62
Rot. Bonds5

About 6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid

6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid (PubChem CID 18518416) has the molecular formula C18H13BrCl2N2O3 and a molecular weight of 456.12 g/mol. Its IUPAC name is 6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid
PubChem CID18518416
Molecular FormulaC18H13BrCl2N2O3
Molecular Weight456.12 g/mol
Exact Mass453.95
IUPAC Name6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid
SMILESCOc1ccc(CNc2c(C(=O)O)c(Cl)nc3ccc(Br)cc23)cc1Cl
InChIInChI=1S/C18H13BrCl2N2O3/c1-26-14-5-2-9(6-12(14)20)8-22-16-11-7-10(19)3-4-13(11)23-17(21)15(16)18(24)25/h2-7H,8H2,1H3,(H,22,23)(H,24,25)
InChIKeyOGSJGUFHLARFBD-UHFFFAOYSA-N
XLogP5.62
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.12
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate
CID 18796701
6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid
CID 22025904
ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride
CID 21184061
2,6-dibromo-N-[(3-chloro-4-methoxyphenyl)methyl]-4-methylaniline
CID 65022685
sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid
CID 21184022
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylquinoline-3-carbaldehyde
CID 123765275
ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
CID 158248552
3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163377
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid
CID 22601640
ethyl 6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 22025937
6-bromo-N-[(4-ethoxy-3-methoxyphenyl)methyl]quinazolin-4-amine
CID 87021045
4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-2,5-dicarboxylic acid
CID 139931059

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid (CID 18518416) is 6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid is COc1ccc(CNc2c(C(=O)O)c(Cl)nc3ccc(Br)cc23)cc1Cl.
What is the InChIKey of 6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid?
The InChIKey is OGSJGUFHLARFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2N2O3/c1-26-14-5-2-9(6-12(14)20)8-22-16-11-7-10(19)3-4-13(11)23-17(21)15(16)18(24)25/h2-7H,8H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid?
6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid has a molecular weight of 456.12 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid is sourced from PubChem (CID 18518416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).