3-[6-[[1-(hydroxymethyl)-5-piperidin-4-yl-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H34N4O4 — CID 167717693

IUPAC3-[6-[[1-(hydroxymethyl)-5-piperidin-4-yl-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CC5(CO)CC(C6CCNCC6)(C4)C5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H34N4O4/c31-16-25-12-26(13-25,19-5-7-27-8-6-19)15-29(14-25)10-17-1-2-20-18(9-17)11-30(24(20)34)21-3-4-22(32)28-23(21)33/h1-2,9,19,21,27,31H,3-8,10-16H2,(H,28,32,33)
InChIKeyXSHIPJKEVMWEGE-UHFFFAOYSA-N
MW466.58 g/mol
LogP1.02
Rot. Bonds5

About 3-[6-[[1-(hydroxymethyl)-5-piperidin-4-yl-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[1-(hydroxymethyl)-5-piperidin-4-yl-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167717693) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 3-[6-[[1-(hydroxymethyl)-5-piperidin-4-yl-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[1-(hydroxymethyl)-5-piperidin-4-yl-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167717693
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name3-[6-[[1-(hydroxymethyl)-5-piperidin-4-yl-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CC5(CO)CC(C6CCNCC6)(C4)C5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H34N4O4/c31-16-25-12-26(13-25,19-5-7-27-8-6-19)15-29(14-25)10-17-1-2-20-18(9-17)11-30(24(20)34)21-3-4-22(32)28-23(21)33/h1-2,9,19,21,27,31H,3-8,10-16H2,(H,28,32,33)
InChIKeyXSHIPJKEVMWEGE-UHFFFAOYSA-N
XLogP1.02
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-[[1-(hydroxymethyl)-5-piperidin-4-yl-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731318
3-[6-(3,7-diazatricyclo[3.3.2.01,5]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735016
3-[6-[(5-amino-2-azaspiro[3.4]octan-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724911
3-[3-oxo-6-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726598
3-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932
3-[6-[[(3R,4R)-4-amino-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717028
3-[3-oxo-6-[[4-[(3S)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727516
3-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridin-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724018
3-[6-[[3-(1-amino-2-methylpropan-2-yl)-3-hydroxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738420
3-[6-[[3-(azetidin-3-ylmethyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727588
3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717047
3-[6-[[2-(hydroxymethyl)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727805

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(hydroxymethyl)-5-piperidin-4-yl-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[1-(hydroxymethyl)-5-piperidin-4-yl-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167717693) is 3-[6-[[1-(hydroxymethyl)-5-piperidin-4-yl-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[1-(hydroxymethyl)-5-piperidin-4-yl-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[1-(hydroxymethyl)-5-piperidin-4-yl-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CC5(CO)CC(C6CCNCC6)(C4)C5)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[1-(hydroxymethyl)-5-piperidin-4-yl-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XSHIPJKEVMWEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c31-16-25-12-26(13-25,19-5-7-27-8-6-19)15-29(14-25)10-17-1-2-20-18(9-17)11-30(24(20)34)21-3-4-22(32)28-23(21)33/h1-2,9,19,21,27,31H,3-8,10-16H2,(H,28,32,33).
What are the key properties of 3-[6-[[1-(hydroxymethyl)-5-piperidin-4-yl-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[1-(hydroxymethyl)-5-piperidin-4-yl-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 466.58 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-(hydroxymethyl)-5-piperidin-4-yl-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167717693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).