[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C17H14Cl2N2O3 — CID 2479238

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2N2O3/c18-13-8-12(9-20-16(13)19)17(23)24-10-15(22)21-7-3-5-11-4-1-2-6-14(11)21/h1-2,4,6,8-9H,3,5,7,10H2
InChIKeyHICLTUUCICGFFR-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.52
Rot. Bonds3

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 2479238) has the molecular formula C17H14Cl2N2O3 and a molecular weight of 365.22 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID2479238
Molecular FormulaC17H14Cl2N2O3
Molecular Weight365.22 g/mol
Exact Mass364.04
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2N2O3/c18-13-8-12(9-20-16(13)19)17(23)24-10-15(22)21-7-3-5-11-4-1-2-6-14(11)21/h1-2,4,6,8-9H,3,5,7,10H2
InChIKeyHICLTUUCICGFFR-UHFFFAOYSA-N
XLogP3.52
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate 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

{[(4-Fluorophenyl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2099259
2-(4-Methylpiperidin-1-yl)-2-oxoethyl 6-chloropyridine-3-carboxylate
CID 2355374
[Phenyl(propan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2371306
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2436130
[Cyclohexyl(methyl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 3693761
[(4-Phenylbutan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 4142818
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-chloropyridine-3-carboxylate
CID 4783367
Nicotinic acid (3-chloro-phenylcarbamoyl)-methyl ester
CID 653526
Nicotinic acid 2-(2,3-dihydro-indol-1-yl)-2-oxo-ethyl ester
CID 655828
2-Oxo-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)ethyl 5,6-dichloropyridine-3-carboxylate
CID 2094846
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
CID 2365011
2-Oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl 2-chloropyridine-3-carboxylate
CID 2365118

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 2479238) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is O=C(OCC(=O)N1CCCc2ccccc21)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is HICLTUUCICGFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3/c18-13-8-12(9-20-16(13)19)17(23)24-10-15(22)21-7-3-5-11-4-1-2-6-14(11)21/h1-2,4,6,8-9H,3,5,7,10H2.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 365.22 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2479238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).