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

C20H25N3O5 — CID 166154122

IUPAC1-(hydroxymethyl)-3-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@H]1CNC[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)N(CO)C2=O)C3=O)C1
InChIInChI=1S/C20H25N3O5/c1-12-6-15(9-21-8-12)28-14-2-3-16-13(7-14)10-22(19(16)26)17-4-5-18(25)23(11-24)20(17)27/h2-3,7,12,15,17,21,24H,4-6,8-11H2,1H3/t12-,15-,17?/m1/s1
InChIKeyPPDGPABOXYWOBC-FIOAXKIRSA-N
MW387.44 g/mol
LogP0.49
Rot. Bonds4

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

1-(hydroxymethyl)-3-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166154122) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-(hydroxymethyl)-3-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-(hydroxymethyl)-3-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166154122
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name1-(hydroxymethyl)-3-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@H]1CNC[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)N(CO)C2=O)C3=O)C1
InChIInChI=1S/C20H25N3O5/c1-12-6-15(9-21-8-12)28-14-2-3-16-13(7-14)10-22(19(16)26)17-4-5-18(25)23(11-24)20(17)27/h2-3,7,12,15,17,21,24H,4-6,8-11H2,1H3/t12-,15-,17?/m1/s1
InChIKeyPPDGPABOXYWOBC-FIOAXKIRSA-N
XLogP0.49
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(hydroxymethyl)-3-[3-oxo-6-[[(2S)-piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500476
1-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175987440
3-[6-[(3R,4S)-4-methyloxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
CID 153312981
3-[6-[(3R,5R)-5-ethoxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154242
tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]piperidine-1-carboxylate
CID 166154254
3-[6-[(3R,5R)-1,5-dimethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154234
3-[6-[(3S,5R)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166591931
tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate
CID 166154226
tert-butyl (3R,4R)-3-[[2-[(3R)-2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-4-methylpiperidine-1-carboxylate
CID 175844431
tert-butyl (2R,3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-methylpiperidine-1-carboxylate
CID 166154183
tert-butyl 6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166154091
tert-butyl (3aR,6S,6aS)-6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 153312965

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-3-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 1-(hydroxymethyl)-3-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166154122) is 1-(hydroxymethyl)-3-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 1-(hydroxymethyl)-3-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 1-(hydroxymethyl)-3-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@H]1CNC[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)N(CO)C2=O)C3=O)C1.
What is the InChIKey of 1-(hydroxymethyl)-3-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PPDGPABOXYWOBC-FIOAXKIRSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-12-6-15(9-21-8-12)28-14-2-3-16-13(7-14)10-22(19(16)26)17-4-5-18(25)23(11-24)20(17)27/h2-3,7,12,15,17,21,24H,4-6,8-11H2,1H3/t12-,15-,17?/m1/s1.
What are the key properties of 1-(hydroxymethyl)-3-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
1-(hydroxymethyl)-3-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 387.44 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-3-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166154122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).