1-(naphthalen-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

C21H19NO3 — CID 68637536

IUPAC1-(naphthalen-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc3ccccc3c2)c2c(c1=O)CCCC2
InChIInChI=1S/C21H19NO3/c23-20-17-7-3-4-8-19(17)22(13-18(20)21(24)25)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-2,5-6,9-11,13H,3-4,7-8,12H2,(H,24,25)
InChIKeyOGDOLAPQDCEYKR-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.63
Rot. Bonds3

About 1-(naphthalen-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

1-(naphthalen-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (PubChem CID 68637536) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-(naphthalen-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(naphthalen-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
PubChem CID68637536
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name1-(naphthalen-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc3ccccc3c2)c2c(c1=O)CCCC2
InChIInChI=1S/C21H19NO3/c23-20-17-7-3-4-8-19(17)22(13-18(20)21(24)25)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-2,5-6,9-11,13H,3-4,7-8,12H2,(H,24,25)
InChIKeyOGDOLAPQDCEYKR-UHFFFAOYSA-N
XLogP3.63
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 1-(naphthalen-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (CID 68637536) is 1-(naphthalen-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(naphthalen-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 1-(naphthalen-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc3ccccc3c2)c2c(c1=O)CCCC2.
What is the InChIKey of 1-(naphthalen-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is OGDOLAPQDCEYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c23-20-17-7-3-4-8-19(17)22(13-18(20)21(24)25)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-2,5-6,9-11,13H,3-4,7-8,12H2,(H,24,25).
What are the key properties of 1-(naphthalen-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
1-(naphthalen-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 68637536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).