2-(1-tert-butylpiperidin-4-yl)-4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium

C29H27Cl3FN3O — CID 24897657

IUPAC2-(1-tert-butylpiperidin-4-yl)-4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium
SMILESCC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3cc[n+]([O-])c(-c4c(Cl)cccc4Cl)c3n2)CC1
InChIInChI=1S/C29H27Cl3FN3O/c1-29(2,3)35-12-9-17(10-13-35)25-16-21(19-8-7-18(33)15-24(19)32)20-11-14-36(37)28(27(20)34-25)26-22(30)5-4-6-23(26)31/h4-8,11,14-17H,9-10,12-13H2,1-3H3
InChIKeyLDSNTQBMGGRIJG-UHFFFAOYSA-N
MW558.91 g/mol
LogP8.28
Rot. Bonds3

About 2-(1-tert-butylpiperidin-4-yl)-4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium

2-(1-tert-butylpiperidin-4-yl)-4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium (PubChem CID 24897657) has the molecular formula C29H27Cl3FN3O and a molecular weight of 558.91 g/mol. Its IUPAC name is 2-(1-tert-butylpiperidin-4-yl)-4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium.

Molecular Properties

Compound Name2-(1-tert-butylpiperidin-4-yl)-4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium
PubChem CID24897657
Molecular FormulaC29H27Cl3FN3O
Molecular Weight558.91 g/mol
Exact Mass557.12
IUPAC Name2-(1-tert-butylpiperidin-4-yl)-4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium
SMILESCC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3cc[n+]([O-])c(-c4c(Cl)cccc4Cl)c3n2)CC1
InChIInChI=1S/C29H27Cl3FN3O/c1-29(2,3)35-12-9-17(10-13-35)25-16-21(19-8-7-18(33)15-24(19)32)20-11-14-36(37)28(27(20)34-25)26-22(30)5-4-6-23(26)31/h4-8,11,14-17H,9-10,12-13H2,1-3H3
InChIKeyLDSNTQBMGGRIJG-UHFFFAOYSA-N
XLogP8.28
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.91
LogP ≤ 58.28
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-tert-butylpiperidin-4-yl)-4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium?
The IUPAC name of 2-(1-tert-butylpiperidin-4-yl)-4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium (CID 24897657) is 2-(1-tert-butylpiperidin-4-yl)-4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium.
What is the SMILES notation for 2-(1-tert-butylpiperidin-4-yl)-4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium?
The canonical SMILES for 2-(1-tert-butylpiperidin-4-yl)-4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium is CC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3cc[n+]([O-])c(-c4c(Cl)cccc4Cl)c3n2)CC1.
What is the InChIKey of 2-(1-tert-butylpiperidin-4-yl)-4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium?
The InChIKey is LDSNTQBMGGRIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl3FN3O/c1-29(2,3)35-12-9-17(10-13-35)25-16-21(19-8-7-18(33)15-24(19)32)20-11-14-36(37)28(27(20)34-25)26-22(30)5-4-6-23(26)31/h4-8,11,14-17H,9-10,12-13H2,1-3H3.
What are the key properties of 2-(1-tert-butylpiperidin-4-yl)-4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium?
2-(1-tert-butylpiperidin-4-yl)-4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium has a molecular weight of 558.91 g/mol, XLogP of 8.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butylpiperidin-4-yl)-4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium is sourced from PubChem (CID 24897657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).