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

C29H34N2O3 — CID 135310572

IUPAC2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CN(Cc2ccncc2)C3)cc1
InChIInChI=1S/C29H34N2O3/c1-18-7-9-22(10-8-18)25-19(2)23-16-31(15-21-11-13-30-14-12-21)17-24(23)20(3)26(25)27(28(32)33)34-29(4,5)6/h7-14,27H,15-17H2,1-6H3,(H,32,33)
InChIKeyMXWNAZPDNRJADF-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.13
Rot. Bonds6

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

2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135310572) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135310572
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CN(Cc2ccncc2)C3)cc1
InChIInChI=1S/C29H34N2O3/c1-18-7-9-22(10-8-18)25-19(2)23-16-31(15-21-11-13-30-14-12-21)17-24(23)20(3)26(25)27(28(32)33)34-29(4,5)6/h7-14,27H,15-17H2,1-6H3,(H,32,33)
InChIKeyMXWNAZPDNRJADF-UHFFFAOYSA-N
XLogP6.13
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 144994312
2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310507
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(5-methylpyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310688
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648409
2-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134324225
(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648437
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(4-methylpiperazine-1-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134324264
2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379287
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(morpholine-4-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134324246
(2S)-2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129194728
2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379587
(2S)-2-[2-(2-cyclohexylacetyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648399

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135310572) is 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-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(Cc2ccncc2)C3)cc1.
What is the InChIKey of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MXWNAZPDNRJADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-18-7-9-22(10-8-18)25-19(2)23-16-31(15-21-11-13-30-14-12-21)17-24(23)20(3)26(25)27(28(32)33)34-29(4,5)6/h7-14,27H,15-17H2,1-6H3,(H,32,33).
What are the key properties of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 458.60 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135310572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).