3-[3-oxo-4-[[(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C20H23N7O3 — CID 167734899

IUPAC3-[3-oxo-4-[[(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNc4n[nH]c(C5CCCN5)n4)c3C2=O)C(=O)N1
InChIInChI=1S/C20H23N7O3/c28-15-7-6-14(18(29)23-15)27-10-12-4-1-3-11(16(12)19(27)30)9-22-20-24-17(25-26-20)13-5-2-8-21-13/h1,3-4,13-14,21H,2,5-10H2,(H,23,28,29)(H2,22,24,25,26)
InChIKeyZMBKFYROKOYAKF-UHFFFAOYSA-N
MW409.45 g/mol
LogP0.60
Rot. Bonds5

About 3-[3-oxo-4-[[(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-4-[[(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167734899) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-[3-oxo-4-[[(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-4-[[(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167734899
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name3-[3-oxo-4-[[(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNc4n[nH]c(C5CCCN5)n4)c3C2=O)C(=O)N1
InChIInChI=1S/C20H23N7O3/c28-15-7-6-14(18(29)23-15)27-10-12-4-1-3-11(16(12)19(27)30)9-22-20-24-17(25-26-20)13-5-2-8-21-13/h1,3-4,13-14,21H,2,5-10H2,(H,23,28,29)(H2,22,24,25,26)
InChIKeyZMBKFYROKOYAKF-UHFFFAOYSA-N
XLogP0.60
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-4-[[(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)amino]methyl]-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-[4-[[[2-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736663
3-[3-oxo-4-[(3-pyrrolidin-2-ylpropylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723243
3-[3-oxo-4-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731198
3-[4-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-7-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715974
3-[4-[(azepan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716560
3-[4-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724076
3-[4-[[(2,2-dimethylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736631
3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732299
2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione
CID 167722892
3-[4-[[[5-(2-aminoethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740558
3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727346
3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741038

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-[[(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-4-[[(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167734899) is 3-[3-oxo-4-[[(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-4-[[(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-4-[[(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CNc4n[nH]c(C5CCCN5)n4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-4-[[(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZMBKFYROKOYAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3/c28-15-7-6-14(18(29)23-15)27-10-12-4-1-3-11(16(12)19(27)30)9-22-20-24-17(25-26-20)13-5-2-8-21-13/h1,3-4,13-14,21H,2,5-10H2,(H,23,28,29)(H2,22,24,25,26).
What are the key properties of 3-[3-oxo-4-[[(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-4-[[(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 409.45 g/mol, XLogP of 0.60, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-4-[[(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167734899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).