ethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate

C17H20BrN3O4 — CID 87918848

IUPACethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(CCN2CCOCC2)c2cnc(Br)cc2c1=O
InChIInChI=1S/C17H20BrN3O4/c1-2-25-17(23)13-11-21(4-3-20-5-7-24-8-6-20)14-10-19-15(18)9-12(14)16(13)22/h9-11H,2-8H2,1H3
InChIKeyCAGZJKUWMICHPD-UHFFFAOYSA-N
MW410.27 g/mol
LogP1.67
Rot. Bonds5

About ethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate

ethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate (PubChem CID 87918848) has the molecular formula C17H20BrN3O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is ethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate
PubChem CID87918848
Molecular FormulaC17H20BrN3O4
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Nameethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(CCN2CCOCC2)c2cnc(Br)cc2c1=O
InChIInChI=1S/C17H20BrN3O4/c1-2-25-17(23)13-11-21(4-3-20-5-7-24-8-6-20)14-10-19-15(18)9-12(14)16(13)22/h9-11H,2-8H2,1H3
InChIKeyCAGZJKUWMICHPD-UHFFFAOYSA-N
XLogP1.67
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate (CID 87918848) is ethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate is CCOC(=O)c1cn(CCN2CCOCC2)c2cnc(Br)cc2c1=O.
What is the InChIKey of ethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate?
The InChIKey is CAGZJKUWMICHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O4/c1-2-25-17(23)13-11-21(4-3-20-5-7-24-8-6-20)14-10-19-15(18)9-12(14)16(13)22/h9-11H,2-8H2,1H3.
What are the key properties of ethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate?
ethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate has a molecular weight of 410.27 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate is sourced from PubChem (CID 87918848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).