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

C21H30N4O3 — CID 167733171

IUPAC3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)C(C)C(N)CNCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C21H30N4O3/c1-12(2)13(3)17(22)10-23-9-14-4-5-15-11-25(21(28)16(15)8-14)18-6-7-19(26)24-20(18)27/h4-5,8,12-13,17-18,23H,6-7,9-11,22H2,1-3H3,(H,24,26,27)
InChIKeyPGAIJVCCNHGFBF-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.16
Rot. Bonds7

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

3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167733171) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167733171
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)C(C)C(N)CNCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C21H30N4O3/c1-12(2)13(3)17(22)10-23-9-14-4-5-15-11-25(21(28)16(15)8-14)18-6-7-19(26)24-20(18)27/h4-5,8,12-13,17-18,23H,6-7,9-11,22H2,1-3H3,(H,24,26,27)
InChIKeyPGAIJVCCNHGFBF-UHFFFAOYSA-N
XLogP1.16
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

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-[[[4-(2-aminopropyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723315
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-(methylamino)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733544
3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729505
3-[5-[[(1-amino-2,3-dimethylbutan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732884
3-[5-[[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720593
3-[5-[[(1-aminocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725102
3-[5-[[(1-aminocycloheptyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725922
5-[[[(2R)-2-amino-3-methylbutyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728846

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167733171) is 3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)C(C)C(N)CNCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PGAIJVCCNHGFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-12(2)13(3)17(22)10-23-9-14-4-5-15-11-25(21(28)16(15)8-14)18-6-7-19(26)24-20(18)27/h4-5,8,12-13,17-18,23H,6-7,9-11,22H2,1-3H3,(H,24,26,27).
What are the key properties of 3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 386.50 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167733171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).