3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione

C22H30N4O3 — CID 178099790

IUPAC3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCCCCN1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C22H30N4O3/c1-2-3-4-9-24-10-12-25(13-11-24)17-5-6-18-16(14-17)15-26(22(18)29)19-7-8-20(27)23-21(19)28/h5-6,14,19H,2-4,7-13,15H2,1H3,(H,23,27,28)
InChIKeyKKXCHQJHHGZCRN-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.76
Rot. Bonds6

About 3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 178099790) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID178099790
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCCCCN1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C22H30N4O3/c1-2-3-4-9-24-10-12-25(13-11-24)17-5-6-18-16(14-17)15-26(22(18)29)19-7-8-20(27)23-21(19)28/h5-6,14,19H,2-4,7-13,15H2,1H3,(H,23,27,28)
InChIKeyKKXCHQJHHGZCRN-UHFFFAOYSA-N
XLogP1.76
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate
CID 164851267
3-[6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171514857
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657570
(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841784
3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 174237914
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-[3-oxo-6-[4-(3-trimethylsilylprop-2-ynyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165175926
3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579206
3-[6-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174279782
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154670400

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 178099790) is 3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione is CCCCCN1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KKXCHQJHHGZCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-2-3-4-9-24-10-12-25(13-11-24)17-5-6-18-16(14-17)15-26(22(18)29)19-7-8-20(27)23-21(19)28/h5-6,14,19H,2-4,7-13,15H2,1H3,(H,23,27,28).
What are the key properties of 3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 398.51 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 178099790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).