4-[[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C22H25N7O4 — CID 167734523

IUPAC4-[[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNCc1cn(C2CCN(Cc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nn1
InChIInChI=1S/C22H25N7O4/c23-10-14-12-28(26-25-14)15-6-8-27(9-7-15)11-13-2-1-3-16-19(13)22(33)29(21(16)32)17-4-5-18(30)24-20(17)31/h1-3,12,15,17H,4-11,23H2,(H,24,30,31)
InChIKeyPSFKPVHRDAFUBO-UHFFFAOYSA-N
MW451.49 g/mol
LogP-0.02
Rot. Bonds5

About 4-[[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167734523) has the molecular formula C22H25N7O4 and a molecular weight of 451.49 g/mol. Its IUPAC name is 4-[[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167734523
Molecular FormulaC22H25N7O4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC Name4-[[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNCc1cn(C2CCN(Cc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nn1
InChIInChI=1S/C22H25N7O4/c23-10-14-12-28(26-25-14)15-6-8-27(9-7-15)11-13-2-1-3-16-19(13)22(33)29(21(16)32)17-4-5-18(30)24-20(17)31/h1-3,12,15,17H,4-11,23H2,(H,24,30,31)
InChIKeyPSFKPVHRDAFUBO-UHFFFAOYSA-N
XLogP-0.02
TPSA143.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-aminopiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727971
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(2-piperidin-4-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167718533
4-[(4-amino-4-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727689
4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716654
4-[(3-amino-3-methylazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742001
4-[[4-amino-4-(difluoromethyl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716787
4-[[4-(3-bromopropyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870834
4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171829105
4-[(4-amino-3,5-dimethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728924
4-[[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720121
4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741203
4-[[3-(2-aminoethyl)-3-hydroxyazetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720275

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167734523) is 4-[[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NCc1cn(C2CCN(Cc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nn1.
What is the InChIKey of 4-[[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is PSFKPVHRDAFUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4/c23-10-14-12-28(26-25-14)15-6-8-27(9-7-15)11-13-2-1-3-16-19(13)22(33)29(21(16)32)17-4-5-18(30)24-20(17)31/h1-3,12,15,17H,4-11,23H2,(H,24,30,31).
What are the key properties of 4-[[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 451.49 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167734523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).