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

C25H26N2O3 — CID 158111191

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

3-[2-[(1S)-5-(4-methoxy-2-methylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 158111191) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-[2-[(1S)-5-(4-methoxy-2-methylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(1S)-5-(4-methoxy-2-methylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 158111191
• Molecular Formula: C25H26N2O3
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.19
• IUPAC Name: 3-[2-[(1S)-5-(4-methoxy-2-methylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: COc1ccc(-c2ccc3c(c2)CN(C)[C@H]3CCc2cnccc2C(=O)O)c(C)c1
• InChI: InChI=1S/C25H26N2O3/c1-16-12-20(30-3)6-8-21(16)17-4-7-22-19(13-17)15-27(2)24(22)9-5-18-14-26-11-10-23(18)25(28)29/h4,6-8,10-14,24H,5,9,15H2,1-3H3,(H,28,29)/t24-/m0/s1
• InChIKey: FQLKNCFWJZPVJS-DEOSSOPVSA-N
• XLogP: 4.88
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(1S)-5-(4-methoxy-2-methylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid (CID 158111191) is 3-[2-[(1S)-5-(4-methoxy-2-methylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[2-[(1S)-5-(4-methoxy-2-methylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid is COc1ccc(-c2ccc3c(c2)CN(C)[C@H]3CCc2cnccc2C(=O)O)c(C)c1.

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

The InChIKey is FQLKNCFWJZPVJS-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-16-12-20(30-3)6-8-21(16)17-4-7-22-19(13-17)15-27(2)24(22)9-5-18-14-26-11-10-23(18)25(28)29/h4,6-8,10-14,24H,5,9,15H2,1-3H3,(H,28,29)/t24-/m0/s1.

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

3-[2-[(1S)-5-(4-methoxy-2-methylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 402.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-5-(4-methoxy-2-methylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 158111191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).