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

C22H20N6O4 — CID 162770991

IUPAC3-[3-oxo-7-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4cn(Cc5ccncc5)nn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H20N6O4/c29-20-5-4-18(21(30)24-20)28-12-17-16(22(28)31)2-1-3-19(17)32-13-15-11-27(26-25-15)10-14-6-8-23-9-7-14/h1-3,6-9,11,18H,4-5,10,12-13H2,(H,24,29,30)
InChIKeyMJTHZPJTWCXVBZ-UHFFFAOYSA-N
MW432.44 g/mol
LogP1.06
Rot. Bonds6

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

3-[3-oxo-7-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 162770991) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is 3-[3-oxo-7-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID162770991
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC Name3-[3-oxo-7-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4cn(Cc5ccncc5)nn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H20N6O4/c29-20-5-4-18(21(30)24-20)28-12-17-16(22(28)31)2-1-3-19(17)32-13-15-11-27(26-25-15)10-14-6-8-23-9-7-14/h1-3,6-9,11,18H,4-5,10,12-13H2,(H,24,29,30)
InChIKeyMJTHZPJTWCXVBZ-UHFFFAOYSA-N
XLogP1.06
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146666946
3-[7-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154605417
3-[7-[[4-[(2,2,3,5,6,6-hexadeuteriomorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118582970
3-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389290
3-[7-[[1-(3-morpholin-4-ylphenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162770984
3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389196
3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162770979
4-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118367
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-[7-[(3-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354514
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334664

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 162770991) is 3-[3-oxo-7-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4cn(Cc5ccncc5)nn4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MJTHZPJTWCXVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4/c29-20-5-4-18(21(30)24-20)28-12-17-16(22(28)31)2-1-3-19(17)32-13-15-11-27(26-25-15)10-14-6-8-23-9-7-14/h1-3,6-9,11,18H,4-5,10,12-13H2,(H,24,29,30).
What are the key properties of 3-[3-oxo-7-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 432.44 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 162770991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).