1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

C23H20N4O4 — CID 10158838

IUPAC1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cccc(-n3cc(C(N)=O)c(=O)c4cccnc43)c2)c[n+]1[O-]
InChIInChI=1S/C23H20N4O4/c1-23(2,30)19-9-8-15(12-27(19)31)14-5-3-6-16(11-14)26-13-18(21(24)29)20(28)17-7-4-10-25-22(17)26/h3-13,30H,1-2H3,(H2,24,29)
InChIKeyOBPWGYDUNGKOCT-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.01
Rot. Bonds4

About 1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 10158838) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID10158838
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cccc(-n3cc(C(N)=O)c(=O)c4cccnc43)c2)c[n+]1[O-]
InChIInChI=1S/C23H20N4O4/c1-23(2,30)19-9-8-15(12-27(19)31)14-5-3-6-16(11-14)26-13-18(21(24)29)20(28)17-7-4-10-25-22(17)26/h3-13,30H,1-2H3,(H2,24,29)
InChIKeyOBPWGYDUNGKOCT-UHFFFAOYSA-N
XLogP2.01
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 10158838) is 1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is CC(C)(O)c1ccc(-c2cccc(-n3cc(C(N)=O)c(=O)c4cccnc43)c2)c[n+]1[O-].
What is the InChIKey of 1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is OBPWGYDUNGKOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-23(2,30)19-9-8-15(12-27(19)31)14-5-3-6-16(11-14)26-13-18(21(24)29)20(28)17-7-4-10-25-22(17)26/h3-13,30H,1-2H3,(H2,24,29).
What are the key properties of 1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 10158838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).