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

C20H24N6O3 — CID 167845988

IUPAC3-[6-[4-[2-(ethylamino)propan-2-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCNC(C)(C)c1cn(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C20H24N6O3/c1-4-21-20(2,3)16-11-26(24-23-16)13-5-6-14-12(9-13)10-25(19(14)29)15-7-8-17(27)22-18(15)28/h5-6,9,11,15,21H,4,7-8,10H2,1-3H3,(H,22,27,28)
InChIKeyXBFVIPHKBNGMRQ-UHFFFAOYSA-N
MW396.45 g/mol
LogP0.87
Rot. Bonds5

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

3-[6-[4-[2-(ethylamino)propan-2-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167845988) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[6-[4-[2-(ethylamino)propan-2-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[2-(ethylamino)propan-2-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167845988
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name3-[6-[4-[2-(ethylamino)propan-2-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCNC(C)(C)c1cn(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C20H24N6O3/c1-4-21-20(2,3)16-11-26(24-23-16)13-5-6-14-12(9-13)10-25(19(14)29)15-7-8-17(27)22-18(15)28/h5-6,9,11,15,21H,4,7-8,10H2,1-3H3,(H,22,27,28)
InChIKeyXBFVIPHKBNGMRQ-UHFFFAOYSA-N
XLogP0.87
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[4-(2-hydroxypropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167791176
3-[6-[4-[(cyclobutylamino)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167837406
3-[6-[4-(5-hydroxypentyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167866399
3-[6-[4-(oxan-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167976924
3-[6-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167761400
N-[(4-tert-butylphenyl)methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazole-4-carboxamide
CID 166428190
3-[6-[4-(3-chloro-4-methylphenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167948377
3-[5-[4-(2,2-dimethylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166418587
3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167904853
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-(morpholin-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167799972
3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167751325

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-(ethylamino)propan-2-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[2-(ethylamino)propan-2-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167845988) is 3-[6-[4-[2-(ethylamino)propan-2-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[2-(ethylamino)propan-2-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[2-(ethylamino)propan-2-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCNC(C)(C)c1cn(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nn1.
What is the InChIKey of 3-[6-[4-[2-(ethylamino)propan-2-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XBFVIPHKBNGMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-4-21-20(2,3)16-11-26(24-23-16)13-5-6-14-12(9-13)10-25(19(14)29)15-7-8-17(27)22-18(15)28/h5-6,9,11,15,21H,4,7-8,10H2,1-3H3,(H,22,27,28).
What are the key properties of 3-[6-[4-[2-(ethylamino)propan-2-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[2-(ethylamino)propan-2-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.45 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[2-(ethylamino)propan-2-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167845988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).