3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H19N7O5 — CID 167751325

IUPAC3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(OC)nc(-c2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)n1
InChIInChI=1S/C21H19N7O5/c1-32-17-8-18(33-2)24-19(23-17)14-10-28(26-25-14)12-3-4-13-11(7-12)9-27(21(13)31)15-5-6-16(29)22-20(15)30/h3-4,7-8,10,15H,5-6,9H2,1-2H3,(H,22,29,30)
InChIKeySPSYBVQXITTXIO-UHFFFAOYSA-N
MW449.43 g/mol
LogP0.50
Rot. Bonds5

About 3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167751325) has the molecular formula C21H19N7O5 and a molecular weight of 449.43 g/mol. Its IUPAC name is 3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167751325
Molecular FormulaC21H19N7O5
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC Name3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(OC)nc(-c2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)n1
InChIInChI=1S/C21H19N7O5/c1-32-17-8-18(33-2)24-19(23-17)14-10-28(26-25-14)12-3-4-13-11(7-12)9-27(21(13)31)15-5-6-16(29)22-20(15)30/h3-4,7-8,10,15H,5-6,9H2,1-2H3,(H,22,29,30)
InChIKeySPSYBVQXITTXIO-UHFFFAOYSA-N
XLogP0.50
TPSA141.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[4-(4-chloro-3-methoxyphenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167791543
methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate
CID 167908357
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate
CID 167749714
3-[6-[4-(3-chloro-4-methylphenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167948377
methyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate
CID 176972047
3-[6-[4-(2-amino-5-fluorophenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166422852
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]-6-fluorobenzoate
CID 167925137
3-[6-[4-(8-methoxy-4a,8a-dihydro-2H-chromen-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176972096
3-[6-[4-(1-methylpyrrolidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167783168
3-[6-[4-(2-hydroxypropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167791176
3-[6-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167761400
3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167934407

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167751325) is 3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(OC)nc(-c2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)n1.
What is the InChIKey of 3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SPSYBVQXITTXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O5/c1-32-17-8-18(33-2)24-19(23-17)14-10-28(26-25-14)12-3-4-13-11(7-12)9-27(21(13)31)15-5-6-16(29)22-20(15)30/h3-4,7-8,10,15H,5-6,9H2,1-2H3,(H,22,29,30).
What are the key properties of 3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 449.43 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167751325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).