diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate

C25H27N3O5 — CID 1190175

IUPACdiethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(N4CCOCC4)cc3)c2c1
InChIInChI=1S/C25H27N3O5/c1-3-32-24(29)17-5-10-22-20(15-17)23(21(16-26-22)25(30)33-4-2)27-18-6-8-19(9-7-18)28-11-13-31-14-12-28/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,26,27)
InChIKeyXOKPVAFBMLWNSV-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.17
Rot. Bonds7

About diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate

diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate (PubChem CID 1190175) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate
PubChem CID1190175
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Namediethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(N4CCOCC4)cc3)c2c1
InChIInChI=1S/C25H27N3O5/c1-3-32-24(29)17-5-10-22-20(15-17)23(21(16-26-22)25(30)33-4-2)27-18-6-8-19(9-7-18)28-11-13-31-14-12-28/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,26,27)
InChIKeyXOKPVAFBMLWNSV-UHFFFAOYSA-N
XLogP4.17
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
diethyl 4-(4-propoxyanilino)quinoline-3,6-dicarboxylate
CID 23794912
diethyl 4-(3,5-dichloroanilino)quinoline-3,6-dicarboxylate
CID 23878770
ethyl 4-(4-methoxycarbonylanilino)-6-methylquinoline-3-carboxylate
CID 1180834
ethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate
CID 122193391
ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
CID 1189464
ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate
CID 66715427
ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate
CID 23885216
ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate
CID 23853008
ethyl 6-ethyl-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate
CID 1188194
diethyl 4-aminoquinoline-3,6-dicarboxylate
CID 17028175
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methoxyquinoline-3-carboxylate
CID 1032904

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate?
The IUPAC name of diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate (CID 1190175) is diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate is CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(N4CCOCC4)cc3)c2c1.
What is the InChIKey of diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate?
The InChIKey is XOKPVAFBMLWNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-3-32-24(29)17-5-10-22-20(15-17)23(21(16-26-22)25(30)33-4-2)27-18-6-8-19(9-7-18)28-11-13-31-14-12-28/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,26,27).
What are the key properties of diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate?
diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate has a molecular weight of 449.51 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate is sourced from PubChem (CID 1190175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).