1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

C23H20N3O5+ — CID 20805066

IUPAC1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)(O)c1ccc(-c2cccc(-n3cc(C(=O)O)c(=O)c4cccnc43)c2)c[n+]1O
InChIInChI=1S/C23H19N3O5/c1-23(2,30)19-9-8-15(12-26(19)31)14-5-3-6-16(11-14)25-13-18(22(28)29)20(27)17-7-4-10-24-21(17)25/h3-13,30H,1-2H3,(H-,28,29,31)/p+1
InChIKeyVDLKVJUMCWFGOE-UHFFFAOYSA-O
MW418.43 g/mol
LogP2.50
Rot. Bonds4

About 1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 20805066) has the molecular formula C23H20N3O5+ and a molecular weight of 418.43 g/mol. Its IUPAC name is 1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID20805066
Molecular FormulaC23H20N3O5+
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Name1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)(O)c1ccc(-c2cccc(-n3cc(C(=O)O)c(=O)c4cccnc43)c2)c[n+]1O
InChIInChI=1S/C23H19N3O5/c1-23(2,30)19-9-8-15(12-26(19)31)14-5-3-6-16(11-14)25-13-18(22(28)29)20(27)17-7-4-10-24-21(17)25/h3-13,30H,1-2H3,(H-,28,29,31)/p+1
InChIKeyVDLKVJUMCWFGOE-UHFFFAOYSA-O
XLogP2.50
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', '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-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 20805066) is 1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is CC(C)(O)c1ccc(-c2cccc(-n3cc(C(=O)O)c(=O)c4cccnc43)c2)c[n+]1O.
What is the InChIKey of 1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is VDLKVJUMCWFGOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19N3O5/c1-23(2,30)19-9-8-15(12-26(19)31)14-5-3-6-16(11-14)25-13-18(22(28)29)20(27)17-7-4-10-24-21(17)25/h3-13,30H,1-2H3,(H-,28,29,31)/p+1.
What are the key properties of 1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 418.43 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 20805066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).