1-[2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid

C25H28N4O7 — CID 162482451

IUPAC1-[2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C1CCC(N2C(=O)c3cccc(N4CCC[C@H](CC(=O)N5CCC(C(=O)O)C5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C25H28N4O7/c30-19-7-6-18(22(32)26-19)29-23(33)16-4-1-5-17(21(16)24(29)34)27-9-2-3-14(12-27)11-20(31)28-10-8-15(13-28)25(35)36/h1,4-5,14-15,18H,2-3,6-13H2,(H,35,36)(H,26,30,32)/t14-,15?,18?/m1/s1
InChIKeyVZFXBDOHAXIPAL-KSTDHSDQSA-N
MW496.52 g/mol
LogP0.63
Rot. Bonds5

About 1-[2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid

1-[2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 162482451) has the molecular formula C25H28N4O7 and a molecular weight of 496.52 g/mol. Its IUPAC name is 1-[2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID162482451
Molecular FormulaC25H28N4O7
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Name1-[2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C1CCC(N2C(=O)c3cccc(N4CCC[C@H](CC(=O)N5CCC(C(=O)O)C5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C25H28N4O7/c30-19-7-6-18(22(32)26-19)29-23(33)16-4-1-5-17(21(16)24(29)34)27-9-2-3-14(12-27)11-20(31)28-10-8-15(13-28)25(35)36/h1,4-5,14-15,18H,2-3,6-13H2,(H,35,36)(H,26,30,32)/t14-,15?,18?/m1/s1
InChIKeyVZFXBDOHAXIPAL-KSTDHSDQSA-N
XLogP0.63
TPSA144.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167462616
2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 167431824
4-[4-(cyclohexylmethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177190859
4-[3-[2-(4-aminopiperidin-1-yl)-2-oxoethoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167462623
2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]acetaldehyde
CID 146599012
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carboxylate
CID 135147127
2-(2,6-dioxopiperidin-3-yl)-4-(3-oxoazetidin-1-yl)isoindole-1,3-dione
CID 166143101
4-[3-(azidomethyl)azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171158469
4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175829262
4-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride
CID 166428474
4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162486083
4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 177002953

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid (CID 162482451) is 1-[2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid is O=C1CCC(N2C(=O)c3cccc(N4CCC[C@H](CC(=O)N5CCC(C(=O)O)C5)C4)c3C2=O)C(=O)N1.
What is the InChIKey of 1-[2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VZFXBDOHAXIPAL-KSTDHSDQSA-N. The full InChI is InChI=1S/C25H28N4O7/c30-19-7-6-18(22(32)26-19)29-23(33)16-4-1-5-17(21(16)24(29)34)27-9-2-3-14(12-27)11-20(31)28-10-8-15(13-28)25(35)36/h1,4-5,14-15,18H,2-3,6-13H2,(H,35,36)(H,26,30,32)/t14-,15?,18?/m1/s1.
What are the key properties of 1-[2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid?
1-[2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 496.52 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 162482451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).