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

C23H21N5O4 — CID 167962936

IUPAC3-[7-[1-[4-(2-hydroxyethyl)phenyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cccc3-c3cn(-c4ccc(CCO)cc4)nn3)C2=O)C(=O)N1
InChIInChI=1S/C23H21N5O4/c29-11-10-14-4-6-15(7-5-14)28-13-19(25-26-28)16-2-1-3-17-18(16)12-27(23(17)32)20-8-9-21(30)24-22(20)31/h1-7,13,20,29H,8-12H2,(H,24,30,31)
InChIKeyHADCATJHHHSBSK-UHFFFAOYSA-N
MW431.45 g/mol
LogP1.23
Rot. Bonds5

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

3-[7-[1-[4-(2-hydroxyethyl)phenyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167962936) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-[7-[1-[4-(2-hydroxyethyl)phenyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[1-[4-(2-hydroxyethyl)phenyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167962936
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name3-[7-[1-[4-(2-hydroxyethyl)phenyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cccc3-c3cn(-c4ccc(CCO)cc4)nn3)C2=O)C(=O)N1
InChIInChI=1S/C23H21N5O4/c29-11-10-14-4-6-15(7-5-14)28-13-19(25-26-28)16-2-1-3-17-18(16)12-27(23(17)32)20-8-9-21(30)24-22(20)31/h1-7,13,20,29H,8-12H2,(H,24,30,31)
InChIKeyHADCATJHHHSBSK-UHFFFAOYSA-N
XLogP1.23
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[7-[1-[4-(2-hydroxyethyl)phenyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167940424
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate
CID 167749714
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[4-(1-aminocyclobutyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167780386
3-[6-[4-(5-hydroxypentyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167866399
3-[3-oxo-7-(2-phenylethylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162648894
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]-6-fluorobenzoate
CID 167925137
3-[7-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292389
3-[3-oxo-7-[4-(2-oxopiperidin-1-yl)phenyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166423062
3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171705617
3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162770979

Frequently Asked Questions

What is the IUPAC name of 3-[7-[1-[4-(2-hydroxyethyl)phenyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[1-[4-(2-hydroxyethyl)phenyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167962936) is 3-[7-[1-[4-(2-hydroxyethyl)phenyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[1-[4-(2-hydroxyethyl)phenyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[1-[4-(2-hydroxyethyl)phenyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cccc3-c3cn(-c4ccc(CCO)cc4)nn3)C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[1-[4-(2-hydroxyethyl)phenyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HADCATJHHHSBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c29-11-10-14-4-6-15(7-5-14)28-13-19(25-26-28)16-2-1-3-17-18(16)12-27(23(17)32)20-8-9-21(30)24-22(20)31/h1-7,13,20,29H,8-12H2,(H,24,30,31).
What are the key properties of 3-[7-[1-[4-(2-hydroxyethyl)phenyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[1-[4-(2-hydroxyethyl)phenyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 431.45 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[1-[4-(2-hydroxyethyl)phenyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167962936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).