3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H33N3O4 — CID 166593189

IUPAC3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(C#CCCCCCCCN4CCOCC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C26H33N3O4/c30-24-13-12-23(25(31)27-24)29-19-22-20(10-8-11-21(22)26(29)32)9-6-4-2-1-3-5-7-14-28-15-17-33-18-16-28/h8,10-11,23H,1-5,7,12-19H2,(H,27,30,31)
InChIKeyIHLFLIPPWDKJJX-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.47
Rot. Bonds8

About 3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166593189) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166593189
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(C#CCCCCCCCN4CCOCC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C26H33N3O4/c30-24-13-12-23(25(31)27-24)29-19-22-20(10-8-11-21(22)26(29)32)9-6-4-2-1-3-5-7-14-28-15-17-33-18-16-28/h8,10-11,23H,1-5,7,12-19H2,(H,27,30,31)
InChIKeyIHLFLIPPWDKJJX-UHFFFAOYSA-N
XLogP2.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[3-oxo-7-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175977009
3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166589
3-[7-(11-hydroxyundec-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171835945
11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoic acid
CID 155195041
3-[7-(8-morpholin-4-yloctylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162427128
3-[7-(10-morpholin-4-yldecylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689403
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690
3-[7-[5-(methylamino)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166594196
3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292346
3-[7-[4-(2-aminoethoxy)but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156882728
3-[7-[(4-aminocyclohexyl)-(3-morpholin-4-ylpropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175995483
CID 145384649
CID 145384649

Frequently Asked Questions

What is the IUPAC name of 3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166593189) is 3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(C#CCCCCCCCN4CCOCC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is IHLFLIPPWDKJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c30-24-13-12-23(25(31)27-24)29-19-22-20(10-8-11-21(22)26(29)32)9-6-4-2-1-3-5-7-14-28-15-17-33-18-16-28/h8,10-11,23H,1-5,7,12-19H2,(H,27,30,31).
What are the key properties of 3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 451.57 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166593189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).