1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

C20H16N4O3 — CID 46885942

IUPAC1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCc1cn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccnc43)cc2)cn1
InChIInChI=1S/C20H16N4O3/c1-13-9-24(12-22-13)15-6-4-14(5-7-15)10-23-11-17(20(26)27)18(25)16-3-2-8-21-19(16)23/h2-9,11-12H,10H2,1H3,(H,26,27)
InChIKeyVXFLYKWETSEHQD-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.64
Rot. Bonds4

About 1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 46885942) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID46885942
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCc1cn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccnc43)cc2)cn1
InChIInChI=1S/C20H16N4O3/c1-13-9-24(12-22-13)15-6-4-14(5-7-15)10-23-11-17(20(26)27)18(25)16-3-2-8-21-19(16)23/h2-9,11-12H,10H2,1H3,(H,26,27)
InChIKeyVXFLYKWETSEHQD-UHFFFAOYSA-N
XLogP2.64
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 46885942) is 1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is Cc1cn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccnc43)cc2)cn1.
What is the InChIKey of 1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is VXFLYKWETSEHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-13-9-24(12-22-13)15-6-4-14(5-7-15)10-23-11-17(20(26)27)18(25)16-3-2-8-21-19(16)23/h2-9,11-12H,10H2,1H3,(H,26,27).
What are the key properties of 1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 360.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 46885942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).