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

C29H38N2O5 — CID 134324202

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

2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134324202) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is 2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134324202
• Molecular Formula: C29H38N2O5
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.28
• IUPAC Name: 2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CN(C(=O)N2CCOC[C@H]2C)C3)cc1
• InChI: InChI=1S/C29H38N2O5/c1-17-8-10-21(11-9-17)24-19(3)22-14-30(28(34)31-12-13-35-16-18(31)2)15-23(22)20(4)25(24)26(27(32)33)36-29(5,6)7/h8-11,18,26H,12-16H2,1-7H3,(H,32,33)/t18-,26?/m1/s1
• InChIKey: IXEAYIMQILWNDF-QOBPCVTDSA-N
• XLogP: 5.38
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134324202) is 2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CN(C(=O)N2CCOC[C@H]2C)C3)cc1.

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

The InChIKey is IXEAYIMQILWNDF-QOBPCVTDSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-17-8-10-21(11-9-17)24-19(3)22-14-30(28(34)31-12-13-35-16-18(31)2)15-23(22)20(4)25(24)26(27(32)33)36-29(5,6)7/h8-11,18,26H,12-16H2,1-7H3,(H,32,33)/t18-,26?/m1/s1.

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

2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 494.63 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134324202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).