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

C21H27N3O4 — CID 166591931

IUPAC3-[6-[(3S,5R)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN1C[C@H](C)C[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H27N3O4/c1-3-23-10-13(2)8-16(12-23)28-15-4-5-17-14(9-15)11-24(21(17)27)18-6-7-19(25)22-20(18)26/h4-5,9,13,16,18H,3,6-8,10-12H2,1-2H3,(H,22,25,26)/t13-,16+,18?/m1/s1
InChIKeyDADIMSMRMNXYMS-YDXVHPOTSA-N
MW385.46 g/mol
LogP1.56
Rot. Bonds4

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

3-[6-[(3S,5R)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166591931) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[6-[(3S,5R)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(3S,5R)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166591931
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name3-[6-[(3S,5R)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN1C[C@H](C)C[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H27N3O4/c1-3-23-10-13(2)8-16(12-23)28-15-4-5-17-14(9-15)11-24(21(17)27)18-6-7-19(25)22-20(18)26/h4-5,9,13,16,18H,3,6-8,10-12H2,1-2H3,(H,22,25,26)/t13-,16+,18?/m1/s1
InChIKeyDADIMSMRMNXYMS-YDXVHPOTSA-N
XLogP1.56
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(3R,5R)-1,5-dimethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154234
3-[6-[(3R,5R)-5-ethoxy-1-(2-methylpropyl)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154269
(3S)-3-[6-[(3R,4S)-1-ethyl-4-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154093
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391942
3-[6-[(3R,5R)-5-ethoxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154242
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-[1-(2-methylpropyl)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961803
3-(3-oxo-6-piperidin-4-yloxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134413864
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-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154286

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S,5R)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(3S,5R)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166591931) is 3-[6-[(3S,5R)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(3S,5R)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(3S,5R)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCN1C[C@H](C)C[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 3-[6-[(3S,5R)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DADIMSMRMNXYMS-YDXVHPOTSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-3-23-10-13(2)8-16(12-23)28-15-4-5-17-14(9-15)11-24(21(17)27)18-6-7-19(25)22-20(18)26/h4-5,9,13,16,18H,3,6-8,10-12H2,1-2H3,(H,22,25,26)/t13-,16+,18?/m1/s1.
What are the key properties of 3-[6-[(3S,5R)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(3S,5R)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 385.46 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S,5R)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166591931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).