5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

C23H22N2O5 — CID 46886413

IUPAC5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c3CCCC4O)cc2)cn1
InChIInChI=1S/C23H22N2O5/c1-30-20-10-9-16(11-24-20)15-7-5-14(6-8-15)12-25-13-17(23(28)29)22(27)21-18(25)3-2-4-19(21)26/h5-11,13,19,26H,2-4,12H2,1H3,(H,28,29)
InChIKeyLBLTYGBTZHWZHL-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.04
Rot. Bonds5

About 5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (PubChem CID 46886413) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
PubChem CID46886413
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c3CCCC4O)cc2)cn1
InChIInChI=1S/C23H22N2O5/c1-30-20-10-9-16(11-24-20)15-7-5-14(6-8-15)12-25-13-17(23(28)29)22(27)21-18(25)3-2-4-19(21)26/h5-11,13,19,26H,2-4,12H2,1H3,(H,28,29)
InChIKeyLBLTYGBTZHWZHL-UHFFFAOYSA-N
XLogP3.04
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (CID 46886413) is 5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is COc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c3CCCC4O)cc2)cn1.
What is the InChIKey of 5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is LBLTYGBTZHWZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-30-20-10-9-16(11-24-20)15-7-5-14(6-8-15)12-25-13-17(23(28)29)22(27)21-18(25)3-2-4-19(21)26/h5-11,13,19,26H,2-4,12H2,1H3,(H,28,29).
What are the key properties of 5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 46886413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).