(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C₂₉H₃₂N₂O₄ — CID 118648508

About (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648508) has the molecular formula C₂₉H₃₂N₂O₄ and a molecular weight of 472.59 g/mol. Its IUPAC name is (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118648508
• Molecular Formula: C₂₉H₃₂N₂O₄
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.24
• IUPAC Name: (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccnc2)C3)cc1
• InChI: InChI=1S/C29H32N2O4/c1-17-9-11-20(12-10-17)24-18(2)22-15-31(27(32)21-8-7-13-30-14-21)16-23(22)19(3)25(24)26(28(33)34)35-29(4,5)6/h7-14,26H,15-16H2,1-6H3,(H,33,34)/t26-/m0/s1
• InChIKey: KMQNBHVLFBVYJG-SANMLTNESA-N
• XLogP: 5.77
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648508) is (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccnc2)C3)cc1.

What is the InChIKey of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is KMQNBHVLFBVYJG-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N2O4/c1-17-9-11-20(12-10-17)24-18(2)22-15-31(27(32)21-8-7-13-30-14-21)16-23(22)19(3)25(24)26(28(33)34)35-29(4,5)6/h7-14,26H,15-16H2,1-6H3,(H,33,34)/t26-/m0/s1.

What are the key properties of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 472.59 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118648508 — identifiers, structure, computed properties (public domain)

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