methyl 4-hydroxy-1-iodo-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate

C18H15IN2O4 — CID 174713333

IUPACmethyl 4-hydroxy-1-iodo-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate
SMILESCOC(=O)c1nc(I)c2c(=O)n(CCc3ccccc3)ccc2c1O
InChIInChI=1S/C18H15IN2O4/c1-25-18(24)14-15(22)12-8-10-21(17(23)13(12)16(19)20-14)9-7-11-5-3-2-4-6-11/h2-6,8,10,22H,7,9H2,1H3
InChIKeyGOGSWPALCIQKRP-UHFFFAOYSA-N
MW450.23 g/mol
LogP2.74
Rot. Bonds4

About methyl 4-hydroxy-1-iodo-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate

methyl 4-hydroxy-1-iodo-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate (PubChem CID 174713333) has the molecular formula C18H15IN2O4 and a molecular weight of 450.23 g/mol. Its IUPAC name is methyl 4-hydroxy-1-iodo-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-iodo-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate
PubChem CID174713333
Molecular FormulaC18H15IN2O4
Molecular Weight450.23 g/mol
Exact Mass450.01
IUPAC Namemethyl 4-hydroxy-1-iodo-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate
SMILESCOC(=O)c1nc(I)c2c(=O)n(CCc3ccccc3)ccc2c1O
InChIInChI=1S/C18H15IN2O4/c1-25-18(24)14-15(22)12-8-10-21(17(23)13(12)16(19)20-14)9-7-11-5-3-2-4-6-11/h2-6,8,10,22H,7,9H2,1H3
InChIKeyGOGSWPALCIQKRP-UHFFFAOYSA-N
XLogP2.74
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.23
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-iodo-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-iodo-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate (CID 174713333) is methyl 4-hydroxy-1-iodo-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-iodo-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-iodo-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate is COC(=O)c1nc(I)c2c(=O)n(CCc3ccccc3)ccc2c1O.
What is the InChIKey of methyl 4-hydroxy-1-iodo-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate?
The InChIKey is GOGSWPALCIQKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O4/c1-25-18(24)14-15(22)12-8-10-21(17(23)13(12)16(19)20-14)9-7-11-5-3-2-4-6-11/h2-6,8,10,22H,7,9H2,1H3.
What are the key properties of methyl 4-hydroxy-1-iodo-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate?
methyl 4-hydroxy-1-iodo-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate has a molecular weight of 450.23 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-iodo-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate is sourced from PubChem (CID 174713333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).