3-[6-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H25N3O5 — CID 166154286

IUPAC3-[6-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(=O)N1C[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC[C@@H]1C
InChIInChI=1S/C21H25N3O5/c1-12-3-4-16(11-23(12)13(2)25)29-15-5-6-17-14(9-15)10-24(21(17)28)18-7-8-19(26)22-20(18)27/h5-6,9,12,16,18H,3-4,7-8,10-11H2,1-2H3,(H,22,26,27)/t12-,16+,18?/m0/s1
InChIKeySVTVVARNFMAOML-NMZJCNHASA-N
MW399.45 g/mol
LogP1.23
Rot. Bonds3

About 3-[6-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166154286) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[6-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166154286
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name3-[6-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(=O)N1C[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC[C@@H]1C
InChIInChI=1S/C21H25N3O5/c1-12-3-4-16(11-23(12)13(2)25)29-15-5-6-17-14(9-15)10-24(21(17)28)18-7-8-19(26)22-20(18)27/h5-6,9,12,16,18H,3-4,7-8,10-11H2,1-2H3,(H,22,26,27)/t12-,16+,18?/m0/s1
InChIKeySVTVVARNFMAOML-NMZJCNHASA-N
XLogP1.23
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-[(3R,6S)-6-methyl-1-propan-2-ylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 166154247
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-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391960
3-[6-[(3R,5R)-1,5-dimethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154234
3-(3-oxo-6-piperidin-4-yloxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134413864
3-[6-[(3R,5R)-5-ethoxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154242
3-[6-[(3S,5R)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166591931
3-[6-[(1S)-2-methylcyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170104196
3-[6-[(3R,5S)-1-ethyl-5-hydroxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154256
3-[6-(2-hydroxycyclopentyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296642
3-[6-[1-(2-methylpropyl)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961803

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166154286) is 3-[6-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(=O)N1C[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC[C@@H]1C.
What is the InChIKey of 3-[6-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SVTVVARNFMAOML-NMZJCNHASA-N. The full InChI is InChI=1S/C21H25N3O5/c1-12-3-4-16(11-23(12)13(2)25)29-15-5-6-17-14(9-15)10-24(21(17)28)18-7-8-19(26)22-20(18)27/h5-6,9,12,16,18H,3-4,7-8,10-11H2,1-2H3,(H,22,26,27)/t12-,16+,18?/m0/s1.
What are the key properties of 3-[6-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 399.45 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166154286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).