4-methoxy-3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid

C18H18N2O4 — CID 68827987

IUPAC4-methoxy-3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid
SMILESCOc1cccc2c1C(=O)N(CC(C)c1ccccn1)C2C(=O)O
InChIInChI=1S/C18H18N2O4/c1-11(13-7-3-4-9-19-13)10-20-16(18(22)23)12-6-5-8-14(24-2)15(12)17(20)21/h3-9,11,16H,10H2,1-2H3,(H,22,23)
InChIKeyPBFROPUZHOOHQX-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.48
Rot. Bonds5

About 4-methoxy-3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid

4-methoxy-3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid (PubChem CID 68827987) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-methoxy-3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid
PubChem CID68827987
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name4-methoxy-3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid
SMILESCOc1cccc2c1C(=O)N(CC(C)c1ccccn1)C2C(=O)O
InChIInChI=1S/C18H18N2O4/c1-11(13-7-3-4-9-19-13)10-20-16(18(22)23)12-6-5-8-14(24-2)15(12)17(20)21/h3-9,11,16H,10H2,1-2H3,(H,22,23)
InChIKeyPBFROPUZHOOHQX-UHFFFAOYSA-N
XLogP2.48
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid?
The IUPAC name of 4-methoxy-3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid (CID 68827987) is 4-methoxy-3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid.
What is the SMILES notation for 4-methoxy-3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid?
The canonical SMILES for 4-methoxy-3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid is COc1cccc2c1C(=O)N(CC(C)c1ccccn1)C2C(=O)O.
What is the InChIKey of 4-methoxy-3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid?
The InChIKey is PBFROPUZHOOHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11(13-7-3-4-9-19-13)10-20-16(18(22)23)12-6-5-8-14(24-2)15(12)17(20)21/h3-9,11,16H,10H2,1-2H3,(H,22,23).
What are the key properties of 4-methoxy-3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid?
4-methoxy-3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 68827987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).