3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H27N5O6 — CID 162770979

IUPAC3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4cn(-c5ccc(OC6CCOCC6)cc5)nn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C27H27N5O6/c33-25-9-8-23(26(34)28-25)31-15-22-21(27(31)35)2-1-3-24(22)37-16-17-14-32(30-29-17)18-4-6-19(7-5-18)38-20-10-12-36-13-11-20/h1-7,14,20,23H,8-13,15-16H2,(H,28,33,34)
InChIKeyVWGDMTAOYWXRQA-UHFFFAOYSA-N
MW517.54 g/mol
LogP2.17
Rot. Bonds7

About 3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 162770979) has the molecular formula C27H27N5O6 and a molecular weight of 517.54 g/mol. Its IUPAC name is 3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID162770979
Molecular FormulaC27H27N5O6
Molecular Weight517.54 g/mol
Exact Mass517.20
IUPAC Name3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4cn(-c5ccc(OC6CCOCC6)cc5)nn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C27H27N5O6/c33-25-9-8-23(26(34)28-25)31-15-22-21(27(31)35)2-1-3-24(22)37-16-17-14-32(30-29-17)18-4-6-19(7-5-18)38-20-10-12-36-13-11-20/h1-7,14,20,23H,8-13,15-16H2,(H,28,33,34)
InChIKeyVWGDMTAOYWXRQA-UHFFFAOYSA-N
XLogP2.17
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[1-(3-morpholin-4-ylphenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162770984
3-[3-oxo-7-[[2-[4-[(3S)-oxolan-3-yl]oxyphenyl]-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146666422
3-[3-oxo-7-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162770991
3-[7-[[1-(4,6-dimethyl-2-bicyclo[3.3.1]non-3-enyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166794861
3-[4-[[1-(3,4-dichlorophenyl)triazol-4-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 146635951
3-[7-[[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118582863
3-[7-[[1-[1-(3-ethyl-3-bicyclo[3.3.1]nonanyl)ethyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166795027
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586
3-[3-oxo-7-[[1-[1-(1-tricyclo[5.3.1.03,9]undecanyl)ethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163544886
3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389196
3-[7-[[2,5-dideuterio-4-[dideuterio(morpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118582896
(3R)-3-(3-oxo-7-piperidin-4-yloxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 175756568

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 162770979) is 3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4cn(-c5ccc(OC6CCOCC6)cc5)nn4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VWGDMTAOYWXRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O6/c33-25-9-8-23(26(34)28-25)31-15-22-21(27(31)35)2-1-3-24(22)37-16-17-14-32(30-29-17)18-4-6-19(7-5-18)38-20-10-12-36-13-11-20/h1-7,14,20,23H,8-13,15-16H2,(H,28,33,34).
What are the key properties of 3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 517.54 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 162770979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).