3-[2-[(1R)-5-(2-methylphenyl)-2-propan-2-yl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid

C26H28N2O2 — CID 147430544

About 3-[2-[(1R)-5-(2-methylphenyl)-2-propan-2-yl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1R)-5-(2-methylphenyl)-2-propan-2-yl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 147430544) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-[2-[(1R)-5-(2-methylphenyl)-2-propan-2-yl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(1R)-5-(2-methylphenyl)-2-propan-2-yl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 147430544
• Molecular Formula: C26H28N2O2
• Molecular Weight: 400.52 g/mol
• Exact Mass: 400.22
• IUPAC Name: 3-[2-[(1R)-5-(2-methylphenyl)-2-propan-2-yl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: Cc1ccccc1-c1ccc2c(c1)CN(C(C)C)[C@@H]2CCc1cnccc1C(=O)O
• InChI: InChI=1S/C26H28N2O2/c1-17(2)28-16-21-14-19(22-7-5-4-6-18(22)3)8-10-23(21)25(28)11-9-20-15-27-13-12-24(20)26(29)30/h4-8,10,12-15,17,25H,9,11,16H2,1-3H3,(H,29,30)/t25-/m1/s1
• InChIKey: DUGFRSOHOHGMQV-RUZDIDTESA-N
• XLogP: 5.65
• 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	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(1R)-5-(2-methylphenyl)-2-propan-2-yl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid (CID 147430544) is 3-[2-[(1R)-5-(2-methylphenyl)-2-propan-2-yl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[2-[(1R)-5-(2-methylphenyl)-2-propan-2-yl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid is Cc1ccccc1-c1ccc2c(c1)CN(C(C)C)[C@@H]2CCc1cnccc1C(=O)O.

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

The InChIKey is DUGFRSOHOHGMQV-RUZDIDTESA-N. The full InChI is InChI=1S/C26H28N2O2/c1-17(2)28-16-21-14-19(22-7-5-4-6-18(22)3)8-10-23(21)25(28)11-9-20-15-27-13-12-24(20)26(29)30/h4-8,10,12-15,17,25H,9,11,16H2,1-3H3,(H,29,30)/t25-/m1/s1.

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

3-[2-[(1R)-5-(2-methylphenyl)-2-propan-2-yl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 400.52 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1R)-5-(2-methylphenyl)-2-propan-2-yl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 147430544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).