ethyl 6-chloro-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate

C22H22ClN3O3 — CID 2791331

IUPACethyl 6-chloro-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H22ClN3O3/c1-2-29-22(27)19-14-24-20-8-3-15(23)13-18(20)21(19)25-16-4-6-17(7-5-16)26-9-11-28-12-10-26/h3-8,13-14H,2,9-12H2,1H3,(H,24,25)
InChIKeyGPLWSFDVCPOUFR-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.65
Rot. Bonds5

About ethyl 6-chloro-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate

ethyl 6-chloro-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate (PubChem CID 2791331) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is ethyl 6-chloro-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate
PubChem CID2791331
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Nameethyl 6-chloro-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H22ClN3O3/c1-2-29-22(27)19-14-24-20-8-3-15(23)13-18(20)21(19)25-16-4-6-17(7-5-16)26-9-11-28-12-10-26/h3-8,13-14H,2,9-12H2,1H3,(H,24,25)
InChIKeyGPLWSFDVCPOUFR-UHFFFAOYSA-N
XLogP4.65
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze ethyl 6-chloro-4-(4-morpholin-4-ylanilino)quinoline-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 ethyl 6-chloro-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate (CID 2791331) is ethyl 6-chloro-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of ethyl 6-chloro-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate?
The InChIKey is GPLWSFDVCPOUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-2-29-22(27)19-14-24-20-8-3-15(23)13-18(20)21(19)25-16-4-6-17(7-5-16)26-9-11-28-12-10-26/h3-8,13-14H,2,9-12H2,1H3,(H,24,25).
What are the key properties of ethyl 6-chloro-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate?
ethyl 6-chloro-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate is sourced from PubChem (CID 2791331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).