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

C26H32N2O3 — CID 134332814

IUPAC2-[2-(3,3-dimethylpyrrolidine-1-carbonyl)-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)N2CCC(C)(C)C2)C3)cc1
InChIInChI=1S/C26H32N2O3/c1-16-6-8-19(9-7-16)24-18(3)22-14-28(25(31)27-11-10-26(4,5)15-27)13-21(22)17(2)20(24)12-23(29)30/h6-9H,10-15H2,1-5H3,(H,29,30)
InChIKeyCMHPLIDHQCHTGT-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.07
Rot. Bonds3

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

2-[2-(3,3-dimethylpyrrolidine-1-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid (PubChem CID 134332814) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylpyrrolidine-1-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,3-dimethylpyrrolidine-1-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
PubChem CID134332814
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name2-[2-(3,3-dimethylpyrrolidine-1-carbonyl)-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)N2CCC(C)(C)C2)C3)cc1
InChIInChI=1S/C26H32N2O3/c1-16-6-8-19(9-7-16)24-18(3)22-14-28(25(31)27-11-10-26(4,5)15-27)13-21(22)17(2)20(24)12-23(29)30/h6-9H,10-15H2,1-5H3,(H,29,30)
InChIKeyCMHPLIDHQCHTGT-UHFFFAOYSA-N
XLogP5.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethylpyrrolidine-1-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The IUPAC name of 2-[2-(3,3-dimethylpyrrolidine-1-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid (CID 134332814) is 2-[2-(3,3-dimethylpyrrolidine-1-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,3-dimethylpyrrolidine-1-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3,3-dimethylpyrrolidine-1-carbonyl)-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)N2CCC(C)(C)C2)C3)cc1.
What is the InChIKey of 2-[2-(3,3-dimethylpyrrolidine-1-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The InChIKey is CMHPLIDHQCHTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-16-6-8-19(9-7-16)24-18(3)22-14-28(25(31)27-11-10-26(4,5)15-27)13-21(22)17(2)20(24)12-23(29)30/h6-9H,10-15H2,1-5H3,(H,29,30).
What are the key properties of 2-[2-(3,3-dimethylpyrrolidine-1-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
2-[2-(3,3-dimethylpyrrolidine-1-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid has a molecular weight of 420.55 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylpyrrolidine-1-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid is sourced from PubChem (CID 134332814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).