3-O-ethyl 6-O-methyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate

C24H25N3O5 — CID 1187608

IUPAC3-O-ethyl 6-O-methyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C24H25N3O5/c1-3-32-24(29)20-15-25-21-9-4-16(23(28)30-2)14-19(21)22(20)26-17-5-7-18(8-6-17)27-10-12-31-13-11-27/h4-9,14-15H,3,10-13H2,1-2H3,(H,25,26)
InChIKeyQFPNBSCZYAZJSW-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.78
Rot. Bonds6

About 3-O-ethyl 6-O-methyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate

3-O-ethyl 6-O-methyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate (PubChem CID 1187608) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate
PubChem CID1187608
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name3-O-ethyl 6-O-methyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C24H25N3O5/c1-3-32-24(29)20-15-25-21-9-4-16(23(28)30-2)14-19(21)22(20)26-17-5-7-18(8-6-17)27-10-12-31-13-11-27/h4-9,14-15H,3,10-13H2,1-2H3,(H,25,26)
InChIKeyQFPNBSCZYAZJSW-UHFFFAOYSA-N
XLogP3.78
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate (CID 1187608) is 3-O-ethyl 6-O-methyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate is CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 3-O-ethyl 6-O-methyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate?
The InChIKey is QFPNBSCZYAZJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-3-32-24(29)20-15-25-21-9-4-16(23(28)30-2)14-19(21)22(20)26-17-5-7-18(8-6-17)27-10-12-31-13-11-27/h4-9,14-15H,3,10-13H2,1-2H3,(H,25,26).
What are the key properties of 3-O-ethyl 6-O-methyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate has a molecular weight of 435.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate is sourced from PubChem (CID 1187608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).