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

C22H28N4O3 — CID 167731318

IUPAC3-[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
SMILESC[C@@]12CNC[C@]1(C)CN(Cc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C22H28N4O3/c1-21-10-23-11-22(21,2)13-25(12-21)8-14-3-4-16-15(7-14)9-26(20(16)29)17-5-6-18(27)24-19(17)28/h3-4,7,17,23H,5-6,8-13H2,1-2H3,(H,24,27,28)/t17?,21-,22+
InChIKeyICNQRCRUGGDDQI-IVXOOFBDSA-N
MW396.49 g/mol
LogP0.88
Rot. Bonds3

About 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

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 (PubChem CID 167731318) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID167731318
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[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
SMILESC[C@@]12CNC[C@]1(C)CN(Cc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C22H28N4O3/c1-21-10-23-11-22(21,2)13-25(12-21)8-14-3-4-16-15(7-14)9-26(20(16)29)17-5-6-18(27)24-19(17)28/h3-4,7,17,23H,5-6,8-13H2,1-2H3,(H,24,27,28)/t17?,21-,22+
InChIKeyICNQRCRUGGDDQI-IVXOOFBDSA-N
XLogP0.88
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717047
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-[[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-[[(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-[[4-(methylamino)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734657
3-[6-[[3-(azetidin-3-ylmethyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727588
3-[6-[(1-amino-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739961
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-[6-[[(1S,5R)-6-amino-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716957
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
3-[6-(5-oxa-2,8-diazaspiro[3.4]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728804

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]12CNC[C@]1(C)CN(Cc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)C2.
What is the InChIKey of 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?
The InChIKey is ICNQRCRUGGDDQI-IVXOOFBDSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-21-10-23-11-22(21,2)13-25(12-21)8-14-3-4-16-15(7-14)9-26(20(16)29)17-5-6-18(27)24-19(17)28/h3-4,7,17,23H,5-6,8-13H2,1-2H3,(H,24,27,28)/t17?,21-,22+.
What are the key properties of 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?
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 has a molecular weight of 396.49 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167731318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).