methyl 8-bromo-5-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridin-3-yl-1,7-naphthyridine-6-carboxylate

C23H18BrN3O4 — CID 174704591

IUPACmethyl 8-bromo-5-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridin-3-yl-1,7-naphthyridine-6-carboxylate
SMILESCOC(=O)c1nc(Br)c2c(cc(-c3cccnc3)c(=O)n2CCc2ccccc2)c1O
InChIInChI=1S/C23H18BrN3O4/c1-31-23(30)18-20(28)17-12-16(15-8-5-10-25-13-15)22(29)27(19(17)21(24)26-18)11-9-14-6-3-2-4-7-14/h2-8,10,12-13,28H,9,11H2,1H3
InChIKeyZKGOSSXYCNDLSX-UHFFFAOYSA-N
MW480.32 g/mol
LogP3.96
Rot. Bonds5

About methyl 8-bromo-5-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridin-3-yl-1,7-naphthyridine-6-carboxylate

methyl 8-bromo-5-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridin-3-yl-1,7-naphthyridine-6-carboxylate (PubChem CID 174704591) has the molecular formula C23H18BrN3O4 and a molecular weight of 480.32 g/mol. Its IUPAC name is methyl 8-bromo-5-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridin-3-yl-1,7-naphthyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-5-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridin-3-yl-1,7-naphthyridine-6-carboxylate
PubChem CID174704591
Molecular FormulaC23H18BrN3O4
Molecular Weight480.32 g/mol
Exact Mass479.05
IUPAC Namemethyl 8-bromo-5-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridin-3-yl-1,7-naphthyridine-6-carboxylate
SMILESCOC(=O)c1nc(Br)c2c(cc(-c3cccnc3)c(=O)n2CCc2ccccc2)c1O
InChIInChI=1S/C23H18BrN3O4/c1-31-23(30)18-20(28)17-12-16(15-8-5-10-25-13-15)22(29)27(19(17)21(24)26-18)11-9-14-6-3-2-4-7-14/h2-8,10,12-13,28H,9,11H2,1H3
InChIKeyZKGOSSXYCNDLSX-UHFFFAOYSA-N
XLogP3.96
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 53.96
H-Bond Donors ≤ 51
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 methyl 8-bromo-5-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridin-3-yl-1,7-naphthyridine-6-carboxylate?
The IUPAC name of methyl 8-bromo-5-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridin-3-yl-1,7-naphthyridine-6-carboxylate (CID 174704591) is methyl 8-bromo-5-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridin-3-yl-1,7-naphthyridine-6-carboxylate.
What is the SMILES notation for methyl 8-bromo-5-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridin-3-yl-1,7-naphthyridine-6-carboxylate?
The canonical SMILES for methyl 8-bromo-5-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridin-3-yl-1,7-naphthyridine-6-carboxylate is COC(=O)c1nc(Br)c2c(cc(-c3cccnc3)c(=O)n2CCc2ccccc2)c1O.
What is the InChIKey of methyl 8-bromo-5-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridin-3-yl-1,7-naphthyridine-6-carboxylate?
The InChIKey is ZKGOSSXYCNDLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O4/c1-31-23(30)18-20(28)17-12-16(15-8-5-10-25-13-15)22(29)27(19(17)21(24)26-18)11-9-14-6-3-2-4-7-14/h2-8,10,12-13,28H,9,11H2,1H3.
What are the key properties of methyl 8-bromo-5-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridin-3-yl-1,7-naphthyridine-6-carboxylate?
methyl 8-bromo-5-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridin-3-yl-1,7-naphthyridine-6-carboxylate has a molecular weight of 480.32 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-5-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridin-3-yl-1,7-naphthyridine-6-carboxylate is sourced from PubChem (CID 174704591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).