3-[7-[2-[(2S)-morpholin-2-yl]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

C19H24N4O5 — CID 155437623

IUPAC3-[7-[2-[(2S)-morpholin-2-yl]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
SMILESO=C1CCC([N+]2([O-])Cc3c(NCC[C@H]4CNCCO4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C19H24N4O5/c24-17-5-4-16(18(25)22-17)23(27)11-14-13(19(23)26)2-1-3-15(14)21-7-6-12-10-20-8-9-28-12/h1-3,12,16,20-21H,4-11H2,(H,22,24,25)/t12-,16?,23?/m0/s1
InChIKeyUQKWIRZWKIKPRD-XEBWYITMSA-N
MW388.42 g/mol
LogP0.25
Rot. Bonds5

About 3-[7-[2-[(2S)-morpholin-2-yl]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

3-[7-[2-[(2S)-morpholin-2-yl]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (PubChem CID 155437623) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[7-[2-[(2S)-morpholin-2-yl]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[2-[(2S)-morpholin-2-yl]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
PubChem CID155437623
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name3-[7-[2-[(2S)-morpholin-2-yl]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
SMILESO=C1CCC([N+]2([O-])Cc3c(NCC[C@H]4CNCCO4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C19H24N4O5/c24-17-5-4-16(18(25)22-17)23(27)11-14-13(19(23)26)2-1-3-15(14)21-7-6-12-10-20-8-9-28-12/h1-3,12,16,20-21H,4-11H2,(H,22,24,25)/t12-,16?,23?/m0/s1
InChIKeyUQKWIRZWKIKPRD-XEBWYITMSA-N
XLogP0.25
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[7-[3-[(2S)-morpholin-2-yl]propylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
CID 155438335
3-[7-(4-aminobutylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
CID 138694551
3-[7-(12-aminododecylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride
CID 174216041
3-[7-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride
CID 138694945
3-[7-[[3-(methylamino)cyclobutyl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
CID 146599214
3-[7-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
CID 146599325
3-[7-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
CID 138695907
3-[7-[2-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
CID 146599878
2-(2,6-dioxopiperidin-3-yl)-4-[2-[(3R)-pyrrolidin-3-yl]ethylamino]isoindole-1,3-dione
CID 177003060
3-[7-[9-(4-aminopiperidin-1-yl)sulfonylnonoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
CID 169257925
3-[5-[(3-morpholin-2-ylpropylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737398
6-methyl-N-(2-morpholin-2-ylethyl)-1,3-benzodioxol-5-amine
CID 115239132

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[(2S)-morpholin-2-yl]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[2-[(2S)-morpholin-2-yl]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (CID 155437623) is 3-[7-[2-[(2S)-morpholin-2-yl]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[2-[(2S)-morpholin-2-yl]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[2-[(2S)-morpholin-2-yl]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is O=C1CCC([N+]2([O-])Cc3c(NCC[C@H]4CNCCO4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[2-[(2S)-morpholin-2-yl]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?
The InChIKey is UQKWIRZWKIKPRD-XEBWYITMSA-N. The full InChI is InChI=1S/C19H24N4O5/c24-17-5-4-16(18(25)22-17)23(27)11-14-13(19(23)26)2-1-3-15(14)21-7-6-12-10-20-8-9-28-12/h1-3,12,16,20-21H,4-11H2,(H,22,24,25)/t12-,16?,23?/m0/s1.
What are the key properties of 3-[7-[2-[(2S)-morpholin-2-yl]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?
3-[7-[2-[(2S)-morpholin-2-yl]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione has a molecular weight of 388.42 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[(2S)-morpholin-2-yl]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155437623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).