methyl 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate

C25H23N3O7 — CID 139864350

IUPACmethyl 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc[n+]([O-])c2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C25H23N3O7/c1-32-18-12-14(13-19(33-2)23(18)34-3)20-17-6-5-11-27(31)21(17)24(29)28(22(20)25(30)35-4)16-9-7-15(26)8-10-16/h5-13H,26H2,1-4H3
InChIKeyQNAFSBKWSOIMQD-UHFFFAOYSA-N
MW477.47 g/mol
LogP2.69
Rot. Bonds6

About methyl 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate

methyl 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate (PubChem CID 139864350) has the molecular formula C25H23N3O7 and a molecular weight of 477.47 g/mol. Its IUPAC name is methyl 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate
PubChem CID139864350
Molecular FormulaC25H23N3O7
Molecular Weight477.47 g/mol
Exact Mass477.15
IUPAC Namemethyl 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc[n+]([O-])c2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C25H23N3O7/c1-32-18-12-14(13-19(33-2)23(18)34-3)20-17-6-5-11-27(31)21(17)24(29)28(22(20)25(30)35-4)16-9-7-15(26)8-10-16/h5-13H,26H2,1-4H3
InChIKeyQNAFSBKWSOIMQD-UHFFFAOYSA-N
XLogP2.69
TPSA128.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate?
The IUPAC name of methyl 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate (CID 139864350) is methyl 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate.
What is the SMILES notation for methyl 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate?
The canonical SMILES for methyl 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc[n+]([O-])c2c(=O)n1-c1ccc(N)cc1.
What is the InChIKey of methyl 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate?
The InChIKey is QNAFSBKWSOIMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O7/c1-32-18-12-14(13-19(33-2)23(18)34-3)20-17-6-5-11-27(31)21(17)24(29)28(22(20)25(30)35-4)16-9-7-15(26)8-10-16/h5-13H,26H2,1-4H3.
What are the key properties of methyl 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate?
methyl 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate has a molecular weight of 477.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate is sourced from PubChem (CID 139864350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).