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

C17H15ClN2O3 — CID 2430446

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1ccc(Cl)nc1
InChIInChI=1S/C17H15ClN2O3/c18-15-8-7-13(10-19-15)17(22)23-11-16(21)20-9-3-5-12-4-1-2-6-14(12)20/h1-2,4,6-8,10H,3,5,9,11H2
InChIKeyWISNRRLEHMNMAI-UHFFFAOYSA-N
MW330.77 g/mol
LogP2.87
Rot. Bonds3

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

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2430446) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID2430446
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1ccc(Cl)nc1
InChIInChI=1S/C17H15ClN2O3/c18-15-8-7-13(10-19-15)17(22)23-11-16(21)20-9-3-5-12-4-1-2-6-14(12)20/h1-2,4,6-8,10H,3,5,9,11H2
InChIKeyWISNRRLEHMNMAI-UHFFFAOYSA-N
XLogP2.87
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.87
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] 6-chloropyridine-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

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 2430446) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate is O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(Cl)nc1.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is WISNRRLEHMNMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c18-15-8-7-13(10-19-15)17(22)23-11-16(21)20-9-3-5-12-4-1-2-6-14(12)20/h1-2,4,6-8,10H,3,5,9,11H2.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 330.77 g/mol, XLogP of 2.87, 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] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2430446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).