3-[2-[(1S)-2-methyl-5-(2-propan-2-ylphenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid

C26H28N2O2 — CID 159258223

About 3-[2-[(1S)-2-methyl-5-(2-propan-2-ylphenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1S)-2-methyl-5-(2-propan-2-ylphenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 159258223) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-[2-[(1S)-2-methyl-5-(2-propan-2-ylphenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(1S)-2-methyl-5-(2-propan-2-ylphenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 159258223
• Molecular Formula: C26H28N2O2
• Molecular Weight: 400.52 g/mol
• Exact Mass: 400.22
• IUPAC Name: 3-[2-[(1S)-2-methyl-5-(2-propan-2-ylphenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: CC(C)c1ccccc1-c1ccc2c(c1)CN(C)[C@H]2CCc1cnccc1C(=O)O
• InChI: InChI=1S/C26H28N2O2/c1-17(2)21-6-4-5-7-22(21)18-8-10-23-20(14-18)16-28(3)25(23)11-9-19-15-27-13-12-24(19)26(29)30/h4-8,10,12-15,17,25H,9,11,16H2,1-3H3,(H,29,30)/t25-/m0/s1
• InChIKey: KWEFCLKTUOUAAZ-VWLOTQADSA-N
• XLogP: 5.69
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.52
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-methyl-5-(2-propan-2-ylphenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[2-[(1S)-2-methyl-5-(2-propan-2-ylphenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid (CID 159258223) is 3-[2-[(1S)-2-methyl-5-(2-propan-2-ylphenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[2-[(1S)-2-methyl-5-(2-propan-2-ylphenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[2-[(1S)-2-methyl-5-(2-propan-2-ylphenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid is CC(C)c1ccccc1-c1ccc2c(c1)CN(C)[C@H]2CCc1cnccc1C(=O)O.

What is the InChIKey of 3-[2-[(1S)-2-methyl-5-(2-propan-2-ylphenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid?

The InChIKey is KWEFCLKTUOUAAZ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-17(2)21-6-4-5-7-22(21)18-8-10-23-20(14-18)16-28(3)25(23)11-9-19-15-27-13-12-24(19)26(29)30/h4-8,10,12-15,17,25H,9,11,16H2,1-3H3,(H,29,30)/t25-/m0/s1.

What are the key properties of 3-[2-[(1S)-2-methyl-5-(2-propan-2-ylphenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid?

3-[2-[(1S)-2-methyl-5-(2-propan-2-ylphenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 400.52 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-2-methyl-5-(2-propan-2-ylphenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 159258223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).