3-[6-[(3S)-5,5-dimethylheptan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H30N2O4 — CID 170120744

IUPAC3-[6-[(3S)-5,5-dimethylheptan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC[C@@H](CC(C)(C)CC)Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H30N2O4/c1-5-15(12-22(3,4)6-2)28-16-7-8-17-14(11-16)13-24(21(17)27)18-9-10-19(25)23-20(18)26/h7-8,11,15,18H,5-6,9-10,12-13H2,1-4H3,(H,23,25,26)/t15-,18?/m0/s1
InChIKeyPKAIWEOVRWWUON-BUSXIPJBSA-N
MW386.49 g/mol
LogP3.43
Rot. Bonds7

About 3-[6-[(3S)-5,5-dimethylheptan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3S)-5,5-dimethylheptan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170120744) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 3-[6-[(3S)-5,5-dimethylheptan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(3S)-5,5-dimethylheptan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170120744
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name3-[6-[(3S)-5,5-dimethylheptan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC[C@@H](CC(C)(C)CC)Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H30N2O4/c1-5-15(12-22(3,4)6-2)28-16-7-8-17-14(11-16)13-24(21(17)27)18-9-10-19(25)23-20(18)26/h7-8,11,15,18H,5-6,9-10,12-13H2,1-4H3,(H,23,25,26)/t15-,18?/m0/s1
InChIKeyPKAIWEOVRWWUON-BUSXIPJBSA-N
XLogP3.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[6-[(3S)-5,5-dimethylheptan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-(6-heptan-3-yloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166875808
tert-butyl 2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetate
CID 178169099
3-[6-[1-(1-ethylpyrrolidin-2-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156501059
3-[6-[(1R)-1-[(2S)-1-ethylpiperidin-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500997
3-[6-(2-bromoethoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167272836
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391942
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146300156
3-[6-[(4-methylcyclohexyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155331384
3-(6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391960
3-[6-[2-[(2R)-1-ethylpyrrolidin-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175297198
3-[6-[(3R,5R)-5-ethoxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154242
3-(3-oxo-6-piperidin-4-yloxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134413864

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S)-5,5-dimethylheptan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(3S)-5,5-dimethylheptan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170120744) is 3-[6-[(3S)-5,5-dimethylheptan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(3S)-5,5-dimethylheptan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(3S)-5,5-dimethylheptan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC[C@@H](CC(C)(C)CC)Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[(3S)-5,5-dimethylheptan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PKAIWEOVRWWUON-BUSXIPJBSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-5-15(12-22(3,4)6-2)28-16-7-8-17-14(11-16)13-24(21(17)27)18-9-10-19(25)23-20(18)26/h7-8,11,15,18H,5-6,9-10,12-13H2,1-4H3,(H,23,25,26)/t15-,18?/m0/s1.
What are the key properties of 3-[6-[(3S)-5,5-dimethylheptan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(3S)-5,5-dimethylheptan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 386.49 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S)-5,5-dimethylheptan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170120744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).