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

C22H27N3O4 — CID 157417457

IUPAC3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C(CCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)CC1CCNCC1
InChIInChI=1S/C22H27N3O4/c26-17(12-15-7-9-23-10-8-15)3-1-14-2-4-18-16(11-14)13-25(22(18)29)19-5-6-20(27)24-21(19)28/h2,4,11,15,19,23H,1,3,5-10,12-13H2,(H,24,27,28)
InChIKeyBPABZLUZFLIRSM-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.34
Rot. Bonds6

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

3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 157417457) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID157417457
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C(CCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)CC1CCNCC1
InChIInChI=1S/C22H27N3O4/c26-17(12-15-7-9-23-10-8-15)3-1-14-2-4-18-16(11-14)13-25(22(18)29)19-5-6-20(27)24-21(19)28/h2,4,11,15,19,23H,1,3,5-10,12-13H2,(H,24,27,28)
InChIKeyBPABZLUZFLIRSM-UHFFFAOYSA-N
XLogP1.34
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]cyclohexane-1-carboxamide
CID 158644809
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]heptanoic acid
CID 155177635
3-[3-oxo-6-[[(2-oxo-2-piperazin-1-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715892
3-[3-oxo-6-(2-oxo-2-piperidin-1-ylethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176616040
3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 158611646
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methanesulfonic acid
CID 86630765
3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741123
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[(4-hydroxypiperidin-3-yl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727319
3-[6-[[[(3R,4S)-3-hydroxypiperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736321

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 157417457) is 3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione is O=C(CCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)CC1CCNCC1.
What is the InChIKey of 3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BPABZLUZFLIRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c26-17(12-15-7-9-23-10-8-15)3-1-14-2-4-18-16(11-14)13-25(22(18)29)19-5-6-20(27)24-21(19)28/h2,4,11,15,19,23H,1,3,5-10,12-13H2,(H,24,27,28).
What are the key properties of 3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 397.48 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 157417457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).