ethyl 5-bromo-4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate

C17H14BrN3O4 — CID 175869724

IUPACethyl 5-bromo-4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2c(Br)ccnc2n(Cc2ccncc2)c1=O
InChIInChI=1S/C17H14BrN3O4/c1-2-25-17(24)13-14(22)12-11(18)5-8-20-15(12)21(16(13)23)9-10-3-6-19-7-4-10/h3-8,22H,2,9H2,1H3
InChIKeyJGGWZDVVXQCKOO-UHFFFAOYSA-N
MW404.22 g/mol
LogP2.48
Rot. Bonds4

About ethyl 5-bromo-4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate

ethyl 5-bromo-4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate (PubChem CID 175869724) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is ethyl 5-bromo-4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate
PubChem CID175869724
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC Nameethyl 5-bromo-4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2c(Br)ccnc2n(Cc2ccncc2)c1=O
InChIInChI=1S/C17H14BrN3O4/c1-2-25-17(24)13-14(22)12-11(18)5-8-20-15(12)21(16(13)23)9-10-3-6-19-7-4-10/h3-8,22H,2,9H2,1H3
InChIKeyJGGWZDVVXQCKOO-UHFFFAOYSA-N
XLogP2.48
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 5-bromo-4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate (CID 175869724) is ethyl 5-bromo-4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2c(Br)ccnc2n(Cc2ccncc2)c1=O.
What is the InChIKey of ethyl 5-bromo-4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate?
The InChIKey is JGGWZDVVXQCKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c1-2-25-17(24)13-14(22)12-11(18)5-8-20-15(12)21(16(13)23)9-10-3-6-19-7-4-10/h3-8,22H,2,9H2,1H3.
What are the key properties of ethyl 5-bromo-4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate?
ethyl 5-bromo-4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate has a molecular weight of 404.22 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 175869724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).