2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione

C21H25N5O3 — CID 90542997

IUPAC2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
SMILESCn1nc(C2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)n(C2CC2)c1=O
InChIInChI=1S/C21H25N5O3/c1-23-21(29)26(15-6-7-15)18(22-23)14-8-10-24(11-9-14)12-13-25-19(27)16-4-2-3-5-17(16)20(25)28/h2-5,14-15H,6-13H2,1H3
InChIKeyXEHFGFBNIPLCFB-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.39
Rot. Bonds5

About 2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione

2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 90542997) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID90542997
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
SMILESCn1nc(C2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)n(C2CC2)c1=O
InChIInChI=1S/C21H25N5O3/c1-23-21(29)26(15-6-7-15)18(22-23)14-8-10-24(11-9-14)12-13-25-19(27)16-4-2-3-5-17(16)20(25)28/h2-5,14-15H,6-13H2,1H3
InChIKeyXEHFGFBNIPLCFB-UHFFFAOYSA-N
XLogP1.39
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione (CID 90542997) is 2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione is Cn1nc(C2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)n(C2CC2)c1=O.
What is the InChIKey of 2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is XEHFGFBNIPLCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-23-21(29)26(15-6-7-15)18(22-23)14-8-10-24(11-9-14)12-13-25-19(27)16-4-2-3-5-17(16)20(25)28/h2-5,14-15H,6-13H2,1H3.
What are the key properties of 2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 395.46 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 90542997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).