3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C21H31N5O2 — CID 154639394

IUPAC3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(NCCCCN4CCNCC4)c3C2)C(=O)N1
InChIInChI=1S/C21H31N5O2/c27-20-7-6-19(21(28)24-20)26-14-16-4-3-5-18(17(16)15-26)23-8-1-2-11-25-12-9-22-10-13-25/h3-5,19,22-23H,1-2,6-15H2,(H,24,27,28)
InChIKeyNVOXLMGTGCMOIO-UHFFFAOYSA-N
MW385.51 g/mol
LogP0.90
Rot. Bonds7

About 3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 154639394) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID154639394
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(NCCCCN4CCNCC4)c3C2)C(=O)N1
InChIInChI=1S/C21H31N5O2/c27-20-7-6-19(21(28)24-20)26-14-16-4-3-5-18(17(16)15-26)23-8-1-2-11-25-12-9-22-10-13-25/h3-5,19,22-23H,1-2,6-15H2,(H,24,27,28)
InChIKeyNVOXLMGTGCMOIO-UHFFFAOYSA-N
XLogP0.90
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[4-[2-(methylamino)ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175697338
3-[3-oxo-7-(2-piperazin-1-ylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292529
3-[4-[14-(4-aminopiperidin-1-yl)sulfonyltetradecylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175804533
3-[4-[[4-(chloromethyl)phenyl]methylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 151513636
2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylamino)isoindole-1,3-dione
CID 150346621
3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689464
3-(4-propan-2-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 130335320
3-[3-oxo-7-[(2-piperazin-1-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738612
N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-(3-oxopiperazin-1-yl)acetamide
CID 166426453
3-[3-oxo-7-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175977009
3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 134240435
3-[4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176509524

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 154639394) is 3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(NCCCCN4CCNCC4)c3C2)C(=O)N1.
What is the InChIKey of 3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NVOXLMGTGCMOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c27-20-7-6-19(21(28)24-20)26-14-16-4-3-5-18(17(16)15-26)23-8-1-2-11-25-12-9-22-10-13-25/h3-5,19,22-23H,1-2,6-15H2,(H,24,27,28).
What are the key properties of 3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 385.51 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154639394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).