2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione

C21H25N3O4 — CID 134579763

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CCCCC4CCNC4)c3C2=O)C(=O)N1
InChIInChI=1S/C21H25N3O4/c25-17-9-8-16(19(26)23-17)24-20(27)15-7-3-6-14(18(15)21(24)28)5-2-1-4-13-10-11-22-12-13/h3,6-7,13,16,22H,1-2,4-5,8-12H2,(H,23,25,26)
InChIKeyQTTPFSBFJROQKW-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.41
Rot. Bonds6

About 2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione (PubChem CID 134579763) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione
PubChem CID134579763
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CCCCC4CCNC4)c3C2=O)C(=O)N1
InChIInChI=1S/C21H25N3O4/c25-17-9-8-16(19(26)23-17)24-20(27)15-7-3-6-14(18(15)21(24)28)5-2-1-4-13-10-11-22-12-13/h3,6-7,13,16,22H,1-2,4-5,8-12H2,(H,23,25,26)
InChIKeyQTTPFSBFJROQKW-UHFFFAOYSA-N
XLogP1.41
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-undecylisoindole-1,3-dione
CID 158773174
4-(11-aminoundecyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 160780057
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 167719065
4-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154670467
2-(2,6-dioxopiperidin-3-yl)-4-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione
CID 169150157
2-(2,6-dioxopiperidin-3-yl)-4-[2-[(3R)-pyrrolidin-3-yl]ethylamino]isoindole-1,3-dione
CID 177003060
2-(2,6-dioxopiperidin-3-yl)-4-[11-(methylamino)undecyl]isoindole-1,3-dione
CID 167194550
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(2-piperidin-4-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167718533
2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione
CID 155673288
2-(2,6-dioxopiperidin-3-yl)-4-[[3-(2-piperidin-3-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167735718
2-(2,6-dioxopiperidin-3-yl)-4-[3-(2-methoxyethoxy)propyl]isoindole-1,3-dione
CID 155449044
2-(2,6-dioxopiperidin-3-yl)-4-[methyl(pyrrolidin-3-ylmethyl)amino]isoindole-1,3-dione
CID 171158422

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione (CID 134579763) is 2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CCCCC4CCNC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione?
The InChIKey is QTTPFSBFJROQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c25-17-9-8-16(19(26)23-17)24-20(27)15-7-3-6-14(18(15)21(24)28)5-2-1-4-13-10-11-22-12-13/h3,6-7,13,16,22H,1-2,4-5,8-12H2,(H,23,25,26).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione has a molecular weight of 383.45 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione is sourced from PubChem (CID 134579763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).