ethyl 6-bromo-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate

C18H22BrN3O3 — CID 1189472

IUPACethyl 6-bromo-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Br)cc2c1NCCN1CCOCC1
InChIInChI=1S/C18H22BrN3O3/c1-2-25-18(23)15-12-21-16-4-3-13(19)11-14(16)17(15)20-5-6-22-7-9-24-10-8-22/h3-4,11-12H,2,5-10H2,1H3,(H,20,21)
InChIKeyBYJDLEJARJGNIJ-UHFFFAOYSA-N
MW408.30 g/mol
LogP2.92
Rot. Bonds6

About ethyl 6-bromo-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate

ethyl 6-bromo-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate (PubChem CID 1189472) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is ethyl 6-bromo-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate
PubChem CID1189472
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC Nameethyl 6-bromo-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Br)cc2c1NCCN1CCOCC1
InChIInChI=1S/C18H22BrN3O3/c1-2-25-18(23)15-12-21-16-4-3-13(19)11-14(16)17(15)20-5-6-22-7-9-24-10-8-22/h3-4,11-12H,2,5-10H2,1H3,(H,20,21)
InChIKeyBYJDLEJARJGNIJ-UHFFFAOYSA-N
XLogP2.92
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate (CID 1189472) is ethyl 6-bromo-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Br)cc2c1NCCN1CCOCC1.
What is the InChIKey of ethyl 6-bromo-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate?
The InChIKey is BYJDLEJARJGNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3/c1-2-25-18(23)15-12-21-16-4-3-13(19)11-14(16)17(15)20-5-6-22-7-9-24-10-8-22/h3-4,11-12H,2,5-10H2,1H3,(H,20,21).
What are the key properties of ethyl 6-bromo-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate?
ethyl 6-bromo-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate has a molecular weight of 408.30 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate is sourced from PubChem (CID 1189472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).