ethyl 1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate

C24H17N3O4 — CID 11690089

IUPACethyl 1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(C#Cc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
InChIInChI=1S/C24H17N3O4/c1-2-31-24(29)21-16-27(23-20(22(21)28)9-4-12-25-23)19-8-3-6-17(14-19)10-11-18-7-5-13-26(30)15-18/h3-9,12-16H,2H2,1H3
InChIKeyIAQSFZVMCSBRNT-UHFFFAOYSA-N
MW411.42 g/mol
LogP2.60
Rot. Bonds3

About ethyl 1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 11690089) has the molecular formula C24H17N3O4 and a molecular weight of 411.42 g/mol. Its IUPAC name is ethyl 1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID11690089
Molecular FormulaC24H17N3O4
Molecular Weight411.42 g/mol
Exact Mass411.12
IUPAC Nameethyl 1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(C#Cc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
InChIInChI=1S/C24H17N3O4/c1-2-31-24(29)21-16-27(23-20(22(21)28)9-4-12-25-23)19-8-3-6-17(14-19)10-11-18-7-5-13-26(30)15-18/h3-9,12-16H,2H2,1H3
InChIKeyIAQSFZVMCSBRNT-UHFFFAOYSA-N
XLogP2.60
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate (CID 11690089) is ethyl 1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2cccc(C#Cc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O.
What is the InChIKey of ethyl 1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is IAQSFZVMCSBRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O4/c1-2-31-24(29)21-16-27(23-20(22(21)28)9-4-12-25-23)19-8-3-6-17(14-19)10-11-18-7-5-13-26(30)15-18/h3-9,12-16H,2H2,1H3.
What are the key properties of ethyl 1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 411.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 11690089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).