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

C21H27N3O4 — CID 175987475

IUPAC1-[6-[(3R,5S)-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(N2C(=O)CCCC2=O)C3=O)C1
InChIInChI=1S/C21H27N3O4/c1-3-22-11-14(2)9-17(13-22)28-16-7-8-18-15(10-16)12-23(21(18)27)24-19(25)5-4-6-20(24)26/h7-8,10,14,17H,3-6,9,11-13H2,1-2H3/t14-,17+/m0/s1
InChIKeyQETYZRVWYLYKJZ-WMLDXEAASA-N
MW385.46 g/mol
LogP2.21
Rot. Bonds4

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

1-[6-[(3R,5S)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175987475) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[6-[(3R,5S)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[6-[(3R,5S)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID175987475
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-[6-[(3R,5S)-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(N2C(=O)CCCC2=O)C3=O)C1
InChIInChI=1S/C21H27N3O4/c1-3-22-11-14(2)9-17(13-22)28-16-7-8-18-15(10-16)12-23(21(18)27)24-19(25)5-4-6-20(24)26/h7-8,10,14,17H,3-6,9,11-13H2,1-2H3/t14-,17+/m0/s1
InChIKeyQETYZRVWYLYKJZ-WMLDXEAASA-N
XLogP2.21
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[6-[(3R,5S)-1-ethyl-5-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

1-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175987440
3-[6-[(3S,5R)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166591931
1-[6-[1-(1-ethylpiperidin-2-yl)ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175769783
1-[6-[1-[(2S)-1-ethylpyrrolidin-2-yl]propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175769730
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
1-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159202967
1-[6-[(2S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175911469
1-(hydroxymethyl)-3-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154122
(3S)-3-[6-[(3R,4S)-1-ethyl-4-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154093
1-(5-amino-3-sulfanylidene-1H-isoindol-2-yl)piperidine-2,6-dione
CID 87649806
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3R,5S)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 1-[6-[(3R,5S)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175987475) is 1-[6-[(3R,5S)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 1-[6-[(3R,5S)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 1-[6-[(3R,5S)-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(N2C(=O)CCCC2=O)C3=O)C1.
What is the InChIKey of 1-[6-[(3R,5S)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QETYZRVWYLYKJZ-WMLDXEAASA-N. The full InChI is InChI=1S/C21H27N3O4/c1-3-22-11-14(2)9-17(13-22)28-16-7-8-18-15(10-16)12-23(21(18)27)24-19(25)5-4-6-20(24)26/h7-8,10,14,17H,3-6,9,11-13H2,1-2H3/t14-,17+/m0/s1.
What are the key properties of 1-[6-[(3R,5S)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
1-[6-[(3R,5S)-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 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3R,5S)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175987475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).