2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid

C24H28N2O3 — CID 134332504

IUPAC2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(C(=O)NC2CCC2)C3)cc1
InChIInChI=1S/C24H28N2O3/c1-14-7-9-17(10-8-14)23-16(3)21-13-26(24(29)25-18-5-4-6-18)12-20(21)15(2)19(23)11-22(27)28/h7-10,18H,4-6,11-13H2,1-3H3,(H,25,29)(H,27,28)
InChIKeyLVZAKDQFYJMDOR-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.48
Rot. Bonds4

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

2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid (PubChem CID 134332504) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
PubChem CID134332504
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(C(=O)NC2CCC2)C3)cc1
InChIInChI=1S/C24H28N2O3/c1-14-7-9-17(10-8-14)23-16(3)21-13-26(24(29)25-18-5-4-6-18)12-20(21)15(2)19(23)11-22(27)28/h7-10,18H,4-6,11-13H2,1-3H3,(H,25,29)(H,27,28)
InChIKeyLVZAKDQFYJMDOR-UHFFFAOYSA-N
XLogP4.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4,4-difluoropiperidine-1-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332650
2-[2-(2-tert-butylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332789
2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332510
2-[2-(2-cyclohexylethyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid
CID 129195457
N-cyclopentyl-2-(4-methylphenyl)morpholine-4-carboxamide
CID 121134941
N-cyclobutyl-4-methylbenzamide
CID 23530676
(3S,4R)-3-acetamido-N-cyclohexyl-4-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 70753721
(3S)-N-cyclopropyl-3-[(4-methylphenyl)methyl]piperidine-1-carboxamide
CID 94384032
(2S)-2-[2-(cyclohexylmethylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648581
N-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813824
1-[[1-(4-methylbenzoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122000335
N-cyclohexyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813819

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The IUPAC name of 2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid (CID 134332504) is 2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(C(=O)NC2CCC2)C3)cc1.
What is the InChIKey of 2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The InChIKey is LVZAKDQFYJMDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-14-7-9-17(10-8-14)23-16(3)21-13-26(24(29)25-18-5-4-6-18)12-20(21)15(2)19(23)11-22(27)28/h7-10,18H,4-6,11-13H2,1-3H3,(H,25,29)(H,27,28).
What are the key properties of 2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid has a molecular weight of 392.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid is sourced from PubChem (CID 134332504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).