2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid

C19H20N2O3 — CID 82579660

IUPAC2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)O)C1c1ccncc1
InChIInChI=1S/C19H20N2O3/c1-12(2)11-21-17(13-7-9-20-10-8-13)16(19(23)24)14-5-3-4-6-15(14)18(21)22/h3-10,12,16-17H,11H2,1-2H3,(H,23,24)
InChIKeyZFPVGFSWNIUIAB-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.10
Rot. Bonds4

About 2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid

2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 82579660) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID82579660
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)O)C1c1ccncc1
InChIInChI=1S/C19H20N2O3/c1-12(2)11-21-17(13-7-9-20-10-8-13)16(19(23)24)14-5-3-4-6-15(14)18(21)22/h3-10,12,16-17H,11H2,1-2H3,(H,23,24)
InChIKeyZFPVGFSWNIUIAB-UHFFFAOYSA-N
XLogP3.10
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 82579660) is 2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid is CC(C)CN1C(=O)c2ccccc2C(C(=O)O)C1c1ccncc1.
What is the InChIKey of 2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is ZFPVGFSWNIUIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-12(2)11-21-17(13-7-9-20-10-8-13)16(19(23)24)14-5-3-4-6-15(14)18(21)22/h3-10,12,16-17H,11H2,1-2H3,(H,23,24).
What are the key properties of 2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 82579660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).