ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropylamino)anilino]quinoline-3-carboxylate

C25H29FN4O3 — CID 122193394

IUPACethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropylamino)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1
InChIInChI=1S/C25H29FN4O3/c1-2-33-25(31)22-17-28-23-9-4-18(26)16-21(23)24(22)29-20-7-5-19(6-8-20)27-10-3-11-30-12-14-32-15-13-30/h4-9,16-17,27H,2-3,10-15H2,1H3,(H,28,29)
InChIKeyGAHPTTKQDMIXDB-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.43
Rot. Bonds9

About ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropylamino)anilino]quinoline-3-carboxylate

ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropylamino)anilino]quinoline-3-carboxylate (PubChem CID 122193394) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropylamino)anilino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropylamino)anilino]quinoline-3-carboxylate
PubChem CID122193394
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Nameethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropylamino)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1
InChIInChI=1S/C25H29FN4O3/c1-2-33-25(31)22-17-28-23-9-4-18(26)16-21(23)24(22)29-20-7-5-19(6-8-20)27-10-3-11-30-12-14-32-15-13-30/h4-9,16-17,27H,2-3,10-15H2,1H3,(H,28,29)
InChIKeyGAHPTTKQDMIXDB-UHFFFAOYSA-N
XLogP4.43
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropylamino)anilino]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropylamino)anilino]quinoline-3-carboxylate (CID 122193394) is ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropylamino)anilino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropylamino)anilino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropylamino)anilino]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1.
What is the InChIKey of ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropylamino)anilino]quinoline-3-carboxylate?
The InChIKey is GAHPTTKQDMIXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-2-33-25(31)22-17-28-23-9-4-18(26)16-21(23)24(22)29-20-7-5-19(6-8-20)27-10-3-11-30-12-14-32-15-13-30/h4-9,16-17,27H,2-3,10-15H2,1H3,(H,28,29).
What are the key properties of ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropylamino)anilino]quinoline-3-carboxylate?
ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropylamino)anilino]quinoline-3-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropylamino)anilino]quinoline-3-carboxylate is sourced from PubChem (CID 122193394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).