3-[6-[[[(2S)-2-aminobutyl]-ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H28N4O3 — CID 167714455

IUPAC3-[6-[[[(2S)-2-aminobutyl]-ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC[C@H](N)CN(CC)Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H28N4O3/c1-3-15(21)12-23(4-2)10-13-5-6-16-14(9-13)11-24(20(16)27)17-7-8-18(25)22-19(17)26/h5-6,9,15,17H,3-4,7-8,10-12,21H2,1-2H3,(H,22,25,26)/t15-,17?/m0/s1
InChIKeyOJWSSMGRYATPEP-MYJWUSKBSA-N
MW372.47 g/mol
LogP1.01
Rot. Bonds7

About 3-[6-[[[(2S)-2-aminobutyl]-ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[[(2S)-2-aminobutyl]-ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167714455) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[6-[[[(2S)-2-aminobutyl]-ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[[(2S)-2-aminobutyl]-ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167714455
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name3-[6-[[[(2S)-2-aminobutyl]-ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC[C@H](N)CN(CC)Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H28N4O3/c1-3-15(21)12-23(4-2)10-13-5-6-16-14(9-13)11-24(20(16)27)17-7-8-18(25)22-19(17)26/h5-6,9,15,17H,3-4,7-8,10-12,21H2,1-2H3,(H,22,25,26)/t15-,17?/m0/s1
InChIKeyOJWSSMGRYATPEP-MYJWUSKBSA-N
XLogP1.01
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[[[(2S)-2-aminobutyl]-ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[[3-aminopropyl(propyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723094
3-[5-[[3-aminopropyl(ethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737014
3-[6-[[5-aminopentyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726969
3-[6-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728903
3-[6-[[ethyl(pyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730083
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
3-[7-[[2-aminobutyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728703
3-[6-[[(2-amino-1-phenylethyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737312
3-[6-[[methyl-[(3S)-pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735068
3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727412
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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[(2S)-2-aminobutyl]-ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[[(2S)-2-aminobutyl]-ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167714455) is 3-[6-[[[(2S)-2-aminobutyl]-ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[[(2S)-2-aminobutyl]-ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[[(2S)-2-aminobutyl]-ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC[C@H](N)CN(CC)Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[[[(2S)-2-aminobutyl]-ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OJWSSMGRYATPEP-MYJWUSKBSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-3-15(21)12-23(4-2)10-13-5-6-16-14(9-13)11-24(20(16)27)17-7-8-18(25)22-19(17)26/h5-6,9,15,17H,3-4,7-8,10-12,21H2,1-2H3,(H,22,25,26)/t15-,17?/m0/s1.
What are the key properties of 3-[6-[[[(2S)-2-aminobutyl]-ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[[(2S)-2-aminobutyl]-ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 372.47 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[(2S)-2-aminobutyl]-ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167714455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).