[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate

C23H22ClN3O4 — CID 55999040

IUPAC[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
SMILESCC(OC(=O)c1ccc2nc(Cl)ccc2c1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H22ClN3O4/c1-15(31-23(29)17-2-8-20-16(14-17)3-9-21(24)26-20)22(28)25-18-4-6-19(7-5-18)27-10-12-30-13-11-27/h2-9,14-15H,10-13H2,1H3,(H,25,28)
InChIKeyFJFPVYBSWIBXDK-UHFFFAOYSA-N
MW439.90 g/mol
LogP3.91
Rot. Bonds5

About [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate

[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate (PubChem CID 55999040) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
PubChem CID55999040
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
SMILESCC(OC(=O)c1ccc2nc(Cl)ccc2c1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H22ClN3O4/c1-15(31-23(29)17-2-8-20-16(14-17)3-9-21(24)26-20)22(28)25-18-4-6-19(7-5-18)27-10-12-30-13-11-27/h2-9,14-15H,10-13H2,1H3,(H,25,28)
InChIKeyFJFPVYBSWIBXDK-UHFFFAOYSA-N
XLogP3.91
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-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

[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7378633
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7376547
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55730251
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7261645
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55998902
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7261537
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55730301
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7753036
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 55318916
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017618
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55730337
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 42974485

Frequently Asked Questions

What is the IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate?
The IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate (CID 55999040) is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate is CC(OC(=O)c1ccc2nc(Cl)ccc2c1)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate?
The InChIKey is FJFPVYBSWIBXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-15(31-23(29)17-2-8-20-16(14-17)3-9-21(24)26-20)22(28)25-18-4-6-19(7-5-18)27-10-12-30-13-11-27/h2-9,14-15H,10-13H2,1H3,(H,25,28).
What are the key properties of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate?
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate has a molecular weight of 439.90 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55999040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).