3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C21H25N7O3 — CID 167741038

IUPAC3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNc4cnn(C5CCNCC5)n4)c3C2=O)C(=O)N1
InChIInChI=1S/C21H25N7O3/c29-18-5-4-16(20(30)25-18)27-12-14-3-1-2-13(19(14)21(27)31)10-23-17-11-24-28(26-17)15-6-8-22-9-7-15/h1-3,11,15-16,22H,4-10,12H2,(H,23,26)(H,25,29,30)
InChIKeyPORSWUXVACEURB-UHFFFAOYSA-N
MW423.48 g/mol
LogP0.58
Rot. Bonds5

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

3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167741038) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167741038
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNc4cnn(C5CCNCC5)n4)c3C2=O)C(=O)N1
InChIInChI=1S/C21H25N7O3/c29-18-5-4-16(20(30)25-18)27-12-14-3-1-2-13(19(14)21(27)31)10-23-17-11-24-28(26-17)15-6-8-22-9-7-15/h1-3,11,15-16,22H,4-10,12H2,(H,23,26)(H,25,29,30)
InChIKeyPORSWUXVACEURB-UHFFFAOYSA-N
XLogP0.58
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[[2-(azetidin-3-yl)triazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735416
3-[3-oxo-4-[[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738088
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-(4,8-diazabicyclo[5.1.0]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719888
3-[3-oxo-4-[(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731557
3-[4-[[[1-(azetidin-3-yl)imidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734177
3-[3-oxo-4-[[(5-pyrrolidin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735839
3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729264
3-[3-oxo-4-[(2-piperidin-4-yloxyethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736328
3-[4-[[(4-methylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727852
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-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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167741038) is 3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CNc4cnn(C5CCNCC5)n4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PORSWUXVACEURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3/c29-18-5-4-16(20(30)25-18)27-12-14-3-1-2-13(19(14)21(27)31)10-23-17-11-24-28(26-17)15-6-8-22-9-7-15/h1-3,11,15-16,22H,4-10,12H2,(H,23,26)(H,25,29,30).
What are the key properties of 3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 423.48 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167741038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).