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

C30H34N2O5 — CID 118648444

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

(2S)-2-[2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648444) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is (2S)-2-[2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118648444
• Molecular Formula: C30H34N2O5
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.25
• IUPAC Name: (2S)-2-[2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COc1cncc(C(=O)N2Cc3c(C)c(-c4ccc(C)cc4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c3C2)c1
• InChI: InChI=1S/C30H34N2O5/c1-17-8-10-20(11-9-17)25-18(2)23-15-32(28(33)21-12-22(36-7)14-31-13-21)16-24(23)19(3)26(25)27(29(34)35)37-30(4,5)6/h8-14,27H,15-16H2,1-7H3,(H,34,35)/t27-/m0/s1
• InChIKey: BVQOPIKCICFVGW-MHZLTWQESA-N
• XLogP: 5.78
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648444) is (2S)-2-[2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1cncc(C(=O)N2Cc3c(C)c(-c4ccc(C)cc4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c3C2)c1.

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

The InChIKey is BVQOPIKCICFVGW-MHZLTWQESA-N. The full InChI is InChI=1S/C30H34N2O5/c1-17-8-10-20(11-9-17)25-18(2)23-15-32(28(33)21-12-22(36-7)14-31-13-21)16-24(23)19(3)26(25)27(29(34)35)37-30(4,5)6/h8-14,27H,15-16H2,1-7H3,(H,34,35)/t27-/m0/s1.

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

(2S)-2-[2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 502.61 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).