2-(1-methylpiperidin-4-yl)-7-oxido-4,8-diphenyl-1,7-naphthyridin-7-ium

C26H25N3O — CID 59479316

IUPAC2-(1-methylpiperidin-4-yl)-7-oxido-4,8-diphenyl-1,7-naphthyridin-7-ium
SMILESCN1CCC(c2cc(-c3ccccc3)c3cc[n+]([O-])c(-c4ccccc4)c3n2)CC1
InChIInChI=1S/C26H25N3O/c1-28-15-12-20(13-16-28)24-18-23(19-8-4-2-5-9-19)22-14-17-29(30)26(25(22)27-24)21-10-6-3-7-11-21/h2-11,14,17-18,20H,12-13,15-16H2,1H3
InChIKeyZTITVTYUQGLJJO-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.01
Rot. Bonds3

About 2-(1-methylpiperidin-4-yl)-7-oxido-4,8-diphenyl-1,7-naphthyridin-7-ium

2-(1-methylpiperidin-4-yl)-7-oxido-4,8-diphenyl-1,7-naphthyridin-7-ium (PubChem CID 59479316) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)-7-oxido-4,8-diphenyl-1,7-naphthyridin-7-ium.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)-7-oxido-4,8-diphenyl-1,7-naphthyridin-7-ium
PubChem CID59479316
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name2-(1-methylpiperidin-4-yl)-7-oxido-4,8-diphenyl-1,7-naphthyridin-7-ium
SMILESCN1CCC(c2cc(-c3ccccc3)c3cc[n+]([O-])c(-c4ccccc4)c3n2)CC1
InChIInChI=1S/C26H25N3O/c1-28-15-12-20(13-16-28)24-18-23(19-8-4-2-5-9-19)22-14-17-29(30)26(25(22)27-24)21-10-6-3-7-11-21/h2-11,14,17-18,20H,12-13,15-16H2,1H3
InChIKeyZTITVTYUQGLJJO-UHFFFAOYSA-N
XLogP5.01
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-(1-methylpiperidin-4-yl)-7-oxido-4,8-diphenyl-1,7-naphthyridin-7-ium?
The IUPAC name of 2-(1-methylpiperidin-4-yl)-7-oxido-4,8-diphenyl-1,7-naphthyridin-7-ium (CID 59479316) is 2-(1-methylpiperidin-4-yl)-7-oxido-4,8-diphenyl-1,7-naphthyridin-7-ium.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)-7-oxido-4,8-diphenyl-1,7-naphthyridin-7-ium?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)-7-oxido-4,8-diphenyl-1,7-naphthyridin-7-ium is CN1CCC(c2cc(-c3ccccc3)c3cc[n+]([O-])c(-c4ccccc4)c3n2)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)-7-oxido-4,8-diphenyl-1,7-naphthyridin-7-ium?
The InChIKey is ZTITVTYUQGLJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O/c1-28-15-12-20(13-16-28)24-18-23(19-8-4-2-5-9-19)22-14-17-29(30)26(25(22)27-24)21-10-6-3-7-11-21/h2-11,14,17-18,20H,12-13,15-16H2,1H3.
What are the key properties of 2-(1-methylpiperidin-4-yl)-7-oxido-4,8-diphenyl-1,7-naphthyridin-7-ium?
2-(1-methylpiperidin-4-yl)-7-oxido-4,8-diphenyl-1,7-naphthyridin-7-ium has a molecular weight of 395.51 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)-7-oxido-4,8-diphenyl-1,7-naphthyridin-7-ium is sourced from PubChem (CID 59479316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).