[(4-acetylpiperazin-1-yl)-(3-ethoxycarbonyl-6-fluoro-4-oxo-1,8-naphthyridin-1-yl)methyl]-ethyl-dimethylazanium

C22H31FN5O4+ — CID 159209853

IUPAC[(4-acetylpiperazin-1-yl)-(3-ethoxycarbonyl-6-fluoro-4-oxo-1,8-naphthyridin-1-yl)methyl]-ethyl-dimethylazanium
SMILESCCOC(=O)c1cn(C(N2CCN(C(C)=O)CC2)[N+](C)(C)CC)c2ncc(F)cc2c1=O
InChIInChI=1S/C22H31FN5O4/c1-6-28(4,5)22(26-10-8-25(9-11-26)15(3)29)27-14-18(21(31)32-7-2)19(30)17-12-16(23)13-24-20(17)27/h12-14,22H,6-11H2,1-5H3/q+1
InChIKeyKQIXSQXMRHQEAF-UHFFFAOYSA-N
MW448.52 g/mol
LogP1.43
Rot. Bonds6

About [(4-acetylpiperazin-1-yl)-(3-ethoxycarbonyl-6-fluoro-4-oxo-1,8-naphthyridin-1-yl)methyl]-ethyl-dimethylazanium

[(4-acetylpiperazin-1-yl)-(3-ethoxycarbonyl-6-fluoro-4-oxo-1,8-naphthyridin-1-yl)methyl]-ethyl-dimethylazanium (PubChem CID 159209853) has the molecular formula C22H31FN5O4+ and a molecular weight of 448.52 g/mol. Its IUPAC name is [(4-acetylpiperazin-1-yl)-(3-ethoxycarbonyl-6-fluoro-4-oxo-1,8-naphthyridin-1-yl)methyl]-ethyl-dimethylazanium.

Molecular Properties

Compound Name[(4-acetylpiperazin-1-yl)-(3-ethoxycarbonyl-6-fluoro-4-oxo-1,8-naphthyridin-1-yl)methyl]-ethyl-dimethylazanium
PubChem CID159209853
Molecular FormulaC22H31FN5O4+
Molecular Weight448.52 g/mol
Exact Mass448.24
IUPAC Name[(4-acetylpiperazin-1-yl)-(3-ethoxycarbonyl-6-fluoro-4-oxo-1,8-naphthyridin-1-yl)methyl]-ethyl-dimethylazanium
SMILESCCOC(=O)c1cn(C(N2CCN(C(C)=O)CC2)[N+](C)(C)CC)c2ncc(F)cc2c1=O
InChIInChI=1S/C22H31FN5O4/c1-6-28(4,5)22(26-10-8-25(9-11-26)15(3)29)27-14-18(21(31)32-7-2)19(30)17-12-16(23)13-24-20(17)27/h12-14,22H,6-11H2,1-5H3/q+1
InChIKeyKQIXSQXMRHQEAF-UHFFFAOYSA-N
XLogP1.43
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4-acetylpiperazin-1-yl)-(3-ethoxycarbonyl-6-fluoro-4-oxo-1,8-naphthyridin-1-yl)methyl]-ethyl-dimethylazanium?
The IUPAC name of [(4-acetylpiperazin-1-yl)-(3-ethoxycarbonyl-6-fluoro-4-oxo-1,8-naphthyridin-1-yl)methyl]-ethyl-dimethylazanium (CID 159209853) is [(4-acetylpiperazin-1-yl)-(3-ethoxycarbonyl-6-fluoro-4-oxo-1,8-naphthyridin-1-yl)methyl]-ethyl-dimethylazanium.
What is the SMILES notation for [(4-acetylpiperazin-1-yl)-(3-ethoxycarbonyl-6-fluoro-4-oxo-1,8-naphthyridin-1-yl)methyl]-ethyl-dimethylazanium?
The canonical SMILES for [(4-acetylpiperazin-1-yl)-(3-ethoxycarbonyl-6-fluoro-4-oxo-1,8-naphthyridin-1-yl)methyl]-ethyl-dimethylazanium is CCOC(=O)c1cn(C(N2CCN(C(C)=O)CC2)[N+](C)(C)CC)c2ncc(F)cc2c1=O.
What is the InChIKey of [(4-acetylpiperazin-1-yl)-(3-ethoxycarbonyl-6-fluoro-4-oxo-1,8-naphthyridin-1-yl)methyl]-ethyl-dimethylazanium?
The InChIKey is KQIXSQXMRHQEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN5O4/c1-6-28(4,5)22(26-10-8-25(9-11-26)15(3)29)27-14-18(21(31)32-7-2)19(30)17-12-16(23)13-24-20(17)27/h12-14,22H,6-11H2,1-5H3/q+1.
What are the key properties of [(4-acetylpiperazin-1-yl)-(3-ethoxycarbonyl-6-fluoro-4-oxo-1,8-naphthyridin-1-yl)methyl]-ethyl-dimethylazanium?
[(4-acetylpiperazin-1-yl)-(3-ethoxycarbonyl-6-fluoro-4-oxo-1,8-naphthyridin-1-yl)methyl]-ethyl-dimethylazanium has a molecular weight of 448.52 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-acetylpiperazin-1-yl)-(3-ethoxycarbonyl-6-fluoro-4-oxo-1,8-naphthyridin-1-yl)methyl]-ethyl-dimethylazanium is sourced from PubChem (CID 159209853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).