(2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C26H28ClN3O6 — CID 72550893

About (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 72550893) has the molecular formula C26H28ClN3O6 and a molecular weight of 513.98 g/mol. Its IUPAC name is (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
• PubChem CID: 72550893
• Molecular Formula: C26H28ClN3O6
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.17
• IUPAC Name: (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
• SMILES: Cl.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC[C@@H]5C(=O)O)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H27N3O6.ClH/c30-23-11-10-20(24(31)27-23)29-14-19-18(25(29)32)3-1-5-22(19)35-15-17-8-6-16(7-9-17)13-28-12-2-4-21(28)26(33)34;/h1,3,5-9,20-21H,2,4,10-15H2,(H,33,34)(H,27,30,31);1H/t20?,21-;/m1./s1
• InChIKey: NFLAJOZLMRRLNM-IYZPEQFLSA-N
• XLogP: 2.50
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?

The IUPAC name of (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 72550893) is (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

What is the SMILES notation for (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?

The canonical SMILES for (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC[C@@H]5C(=O)O)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?

The InChIKey is NFLAJOZLMRRLNM-IYZPEQFLSA-N. The full InChI is InChI=1S/C26H27N3O6.ClH/c30-23-11-10-20(24(31)27-23)29-14-19-18(25(29)32)3-1-5-22(19)35-15-17-8-6-16(7-9-17)13-28-12-2-4-21(28)26(33)34;/h1,3,5-9,20-21H,2,4,10-15H2,(H,33,34)(H,27,30,31);1H/t20?,21-;/m1./s1.

What are the key properties of (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?

(2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 513.98 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 72550893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).