4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C20H24N4O5 — CID 177098322

IUPAC4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESN[C@@H]1CCN(CCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C20H24N4O5/c21-12-7-9-23(11-12)8-2-10-29-15-4-1-3-13-17(15)20(28)24(19(13)27)14-5-6-16(25)22-18(14)26/h1,3-4,12,14H,2,5-11,21H2,(H,22,25,26)/t12-,14?/m1/s1
InChIKeyXOAJRTOIQLZLPG-PUODRLBUSA-N
MW400.44 g/mol
LogP-0.11
Rot. Bonds6

About 4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 177098322) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID177098322
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESN[C@@H]1CCN(CCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C20H24N4O5/c21-12-7-9-23(11-12)8-2-10-29-15-4-1-3-13-17(15)20(28)24(19(13)27)14-5-6-16(25)22-18(14)26/h1,3-4,12,14H,2,5-11,21H2,(H,22,25,26)/t12-,14?/m1/s1
InChIKeyXOAJRTOIQLZLPG-PUODRLBUSA-N
XLogP-0.11
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethoxy)isoindole-1,3-dione
CID 155292487
4-(8-aminooctoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 121448705
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]isoindole-1,3-dione
CID 155292499
4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 146150393
2-(2,6-dioxopiperidin-3-yl)-4-[2-(2-piperazin-1-ylethoxy)ethoxy]isoindole-1,3-dione;dihydrochloride
CID 155292496
4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155292143
2-(2,6-dioxopiperidin-3-yl)-4-ethoxyisoindole-1,3-dione;ethane
CID 166167636
4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 155292142
4-[3-[3-(4-aminopiperidin-1-yl)propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170395243
2-(2,6-dioxopiperidin-3-yl)-4-(2-piperidin-4-ylethoxy)isoindole-1,3-dione;hydrochloride
CID 170701524
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid;methane
CID 159948017
4-[(4-aminopiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727971

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 177098322) is 4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is N[C@@H]1CCN(CCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is XOAJRTOIQLZLPG-PUODRLBUSA-N. The full InChI is InChI=1S/C20H24N4O5/c21-12-7-9-23(11-12)8-2-10-29-15-4-1-3-13-17(15)20(28)24(19(13)27)14-5-6-16(25)22-18(14)26/h1,3-4,12,14H,2,5-11,21H2,(H,22,25,26)/t12-,14?/m1/s1.
What are the key properties of 4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 400.44 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 177098322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).