3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H26N4O3 — CID 167734754

IUPAC3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@H]1NCCN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)[C@H]1C
InChIInChI=1S/C20H26N4O3/c1-12-13(2)23(9-8-21-12)10-14-4-3-5-15-11-24(20(27)18(14)15)16-6-7-17(25)22-19(16)26/h3-5,12-13,16,21H,6-11H2,1-2H3,(H,22,25,26)/t12-,13+,16?/m1/s1
InChIKeyKUBKLEGUUYDVFT-IMSGDLLMSA-N
MW370.45 g/mol
LogP0.63
Rot. Bonds3

About 3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167734754) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167734754
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@H]1NCCN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)[C@H]1C
InChIInChI=1S/C20H26N4O3/c1-12-13(2)23(9-8-21-12)10-14-4-3-5-15-11-24(20(27)18(14)15)16-6-7-17(25)22-19(16)26/h3-5,12-13,16,21H,6-11H2,1-2H3,(H,22,25,26)/t12-,13+,16?/m1/s1
InChIKeyKUBKLEGUUYDVFT-IMSGDLLMSA-N
XLogP0.63
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742703
3-[4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718416
3-[4-[[(2R)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727976
3-[4-[[(2S)-2-(aminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730427
3-[4-(4,8-diazabicyclo[5.1.0]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719888
3-[4-[[azetidin-2-ylmethyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740680
3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727960
3-[4-[[5-(aminomethyl)-6-azaspiro[3.4]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725679
3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739885
3-[4-[[3-(methylamino)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732410
3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738881
3-[3-oxo-4-[(4-piperidin-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724005

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167734754) is 3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@H]1NCCN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)[C@H]1C.
What is the InChIKey of 3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KUBKLEGUUYDVFT-IMSGDLLMSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-12-13(2)23(9-8-21-12)10-14-4-3-5-15-11-24(20(27)18(14)15)16-6-7-17(25)22-19(16)26/h3-5,12-13,16,21H,6-11H2,1-2H3,(H,22,25,26)/t12-,13+,16?/m1/s1.
What are the key properties of 3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 370.45 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167734754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).