3-[6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H26N4O3 — CID 146296278

IUPAC3-[6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN[C@H]5CCCC[C@@H]54)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H26N4O3/c26-19-8-7-18(20(27)23-19)25-12-13-11-14(5-6-15(13)21(25)28)24-10-9-22-16-3-1-2-4-17(16)24/h5-6,11,16-18,22H,1-4,7-10,12H2,(H,23,26,27)/t16-,17-,18?/m0/s1
InChIKeyQPHJDEJGXFBESL-UBFHEZILSA-N
MW382.46 g/mol
LogP1.17
Rot. Bonds2

About 3-[6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146296278) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146296278
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN[C@H]5CCCC[C@@H]54)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H26N4O3/c26-19-8-7-18(20(27)23-19)25-12-13-11-14(5-6-15(13)21(25)28)24-10-9-22-16-3-1-2-4-17(16)24/h5-6,11,16-18,22H,1-4,7-10,12H2,(H,23,26,27)/t16-,17-,18?/m0/s1
InChIKeyQPHJDEJGXFBESL-UBFHEZILSA-N
XLogP1.17
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-[6-(3-cyclopropyl-2-oxoimidazolidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170628831
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]isoindole-1,3-dione
CID 170628916
3-[3-oxo-6-[(2S)-piperidin-2-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171545886
3-[3-oxo-6-(4-piperidin-4-ylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 135216805
(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841784
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-[3-oxo-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170628727
3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579206
3-[6-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170628756

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146296278) is 3-[6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN[C@H]5CCCC[C@@H]54)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QPHJDEJGXFBESL-UBFHEZILSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-19-8-7-18(20(27)23-19)25-12-13-11-14(5-6-15(13)21(25)28)24-10-9-22-16-3-1-2-4-17(16)24/h5-6,11,16-18,22H,1-4,7-10,12H2,(H,23,26,27)/t16-,17-,18?/m0/s1.
What are the key properties of 3-[6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 382.46 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146296278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).