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

C20H25N7O3 — CID 167720593

IUPAC3-[5-[[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@H](N)Cn1cc(CNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)nn1
InChIInChI=1S/C20H25N7O3/c1-12(21)9-26-11-15(24-25-26)8-22-7-13-2-3-14-10-27(20(30)16(14)6-13)17-4-5-18(28)23-19(17)29/h2-3,6,11-12,17,22H,4-5,7-10,21H2,1H3,(H,23,28,29)/t12-,17?/m0/s1
InChIKeyWLTKIADRLOAPEO-WHUIICBVSA-N
MW411.47 g/mol
LogP-0.32
Rot. Bonds7

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

3-[5-[[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167720593) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-[5-[[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167720593
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Name3-[5-[[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@H](N)Cn1cc(CNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)nn1
InChIInChI=1S/C20H25N7O3/c1-12(21)9-26-11-15(24-25-26)8-22-7-13-2-3-14-10-27(20(30)16(14)6-13)17-4-5-18(28)23-19(17)29/h2-3,6,11-12,17,22H,4-5,7-10,21H2,1H3,(H,23,28,29)/t12-,17?/m0/s1
InChIKeyWLTKIADRLOAPEO-WHUIICBVSA-N
XLogP-0.32
TPSA135.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 5-0.32
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-[5-[[[4-(2-aminopropyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723315
3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733171
3-[5-[[[(2S)-2-aminobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730010
3-[5-[(2-aminobutylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718983
3-[5-[[[(2S)-2-amino-2-cyclopropylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736708
3-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732964
3-[5-[[(1-aminocycloheptyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725922
3-[5-[[(1-aminocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725102
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729505
3-[5-[[1-(methylamino)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733544
3-[5-[[(4-amino-1-phenylpentan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734160

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167720593) is 3-[5-[[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@H](N)Cn1cc(CNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)nn1.
What is the InChIKey of 3-[5-[[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WLTKIADRLOAPEO-WHUIICBVSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-12(21)9-26-11-15(24-25-26)8-22-7-13-2-3-14-10-27(20(30)16(14)6-13)17-4-5-18(28)23-19(17)29/h2-3,6,11-12,17,22H,4-5,7-10,21H2,1H3,(H,23,28,29)/t12-,17?/m0/s1.
What are the key properties of 3-[5-[[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 411.47 g/mol, XLogP of -0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167720593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).