(3S)-3-[6-[(3R,4S)-1-ethyl-4-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H27N3O4 — CID 166154093

IUPAC(3S)-3-[6-[(3R,4S)-1-ethyl-4-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN1CC[C@H](C)[C@@H](Oc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H27N3O4/c1-3-23-9-8-13(2)18(12-23)28-15-4-5-16-14(10-15)11-24(21(16)27)17-6-7-19(25)22-20(17)26/h4-5,10,13,17-18H,3,6-9,11-12H2,1-2H3,(H,22,25,26)/t13-,17-,18-/m0/s1
InChIKeyFVWGNYUKWPLRHX-KKXDTOCCSA-N
MW385.46 g/mol
LogP1.56
Rot. Bonds4

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

(3S)-3-[6-[(3R,4S)-1-ethyl-4-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166154093) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (3S)-3-[6-[(3R,4S)-1-ethyl-4-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[(3R,4S)-1-ethyl-4-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166154093
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(3S)-3-[6-[(3R,4S)-1-ethyl-4-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN1CC[C@H](C)[C@@H](Oc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H27N3O4/c1-3-23-9-8-13(2)18(12-23)28-15-4-5-16-14(10-15)11-24(21(16)27)17-6-7-19(25)22-20(17)26/h4-5,10,13,17-18H,3,6-9,11-12H2,1-2H3,(H,22,25,26)/t13-,17-,18-/m0/s1
InChIKeyFVWGNYUKWPLRHX-KKXDTOCCSA-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'}

Analyze (3S)-3-[6-[(3R,4S)-1-ethyl-4-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-[(1S)-2-methylcyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170104196
3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961894
3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166591945
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-[(3R,5S)-1-ethyl-5-hydroxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154256
3-[6-[(1R,2R,3S)-2-(diethylamino)-3-methylcyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300450
3-[6-[4-(ethylamino)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961700
3-[6-(2-hydroxycyclopentyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296642
3-[6-[(3R,5R)-1,5-dimethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154234
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391942
3-[3-oxo-6-[(1R)-2-pyrrolidin-1-ylcyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146784178
N-[1-benzyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]methanesulfonamide
CID 169012592

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[(3R,4S)-1-ethyl-4-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[(3R,4S)-1-ethyl-4-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166154093) is (3S)-3-[6-[(3R,4S)-1-ethyl-4-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[(3R,4S)-1-ethyl-4-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[(3R,4S)-1-ethyl-4-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCN1CC[C@H](C)[C@@H](Oc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of (3S)-3-[6-[(3R,4S)-1-ethyl-4-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FVWGNYUKWPLRHX-KKXDTOCCSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-3-23-9-8-13(2)18(12-23)28-15-4-5-16-14(10-15)11-24(21(16)27)17-6-7-19(25)22-20(17)26/h4-5,10,13,17-18H,3,6-9,11-12H2,1-2H3,(H,22,25,26)/t13-,17-,18-/m0/s1.
What are the key properties of (3S)-3-[6-[(3R,4S)-1-ethyl-4-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[(3R,4S)-1-ethyl-4-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 (3S)-3-[6-[(3R,4S)-1-ethyl-4-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166154093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).