5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid

C20H22N4O3 — CID 171664172

IUPAC5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid
SMILESCN1C(=O)c2ccc(-c3ccc(C4NNNC4C(=O)O)cc3)cc2C1(C)C
InChIInChI=1S/C20H22N4O3/c1-20(2)15-10-13(8-9-14(15)18(25)24(20)3)11-4-6-12(7-5-11)16-17(19(26)27)22-23-21-16/h4-10,16-17,21-23H,1-3H3,(H,26,27)
InChIKeyQMWHFOGCCWFGSI-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.78
Rot. Bonds3

About 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid

5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid (PubChem CID 171664172) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid
PubChem CID171664172
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid
SMILESCN1C(=O)c2ccc(-c3ccc(C4NNNC4C(=O)O)cc3)cc2C1(C)C
InChIInChI=1S/C20H22N4O3/c1-20(2)15-10-13(8-9-14(15)18(25)24(20)3)11-4-6-12(7-5-11)16-17(19(26)27)22-23-21-16/h4-10,16-17,21-23H,1-3H3,(H,26,27)
InChIKeyQMWHFOGCCWFGSI-UHFFFAOYSA-N
XLogP1.78
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid with MolForge

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Related Compounds

3-(4-ethylphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766036
US10112939, Example 101
CID 137529462
3-[[2-(1,3-Dioxoisoindol-2-yl)acetyl]amino]-3-(4-methylphenyl)propanoic acid
CID 4832936
methyl (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoate
CID 131636012
(3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoic acid
CID 131636086
3-(4-Ethylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoic acid
CID 145952746
3-(5-Methyl-1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 145959625
(2S)-2-[[(2S)-3-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]propanoic acid
CID 172471322
US20240091200, Example 153
CID 171664173
US20240091200, Example 66
CID 171664122
US20240091200, Example 67
CID 171664123
US20240091200, Example 68
CID 171664124

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid?
The IUPAC name of 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid (CID 171664172) is 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid.
What is the SMILES notation for 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid?
The canonical SMILES for 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid is CN1C(=O)c2ccc(-c3ccc(C4NNNC4C(=O)O)cc3)cc2C1(C)C.
What is the InChIKey of 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid?
The InChIKey is QMWHFOGCCWFGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-20(2)15-10-13(8-9-14(15)18(25)24(20)3)11-4-6-12(7-5-11)16-17(19(26)27)22-23-21-16/h4-10,16-17,21-23H,1-3H3,(H,26,27).
What are the key properties of 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid?
5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 1.78, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid is sourced from PubChem (CID 171664172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).