5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C18H22N4O4 — CID 167739552

IUPAC5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC[C@@H](CN)N(C)Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H22N4O4/c1-10(8-19)21(2)9-11-3-4-12-13(7-11)18(26)22(17(12)25)14-5-6-15(23)20-16(14)24/h3-4,7,10,14H,5-6,8-9,19H2,1-2H3,(H,20,23,24)/t10-,14?/m0/s1
InChIKeyHLUYGTKISOQQSA-XLLULAGJSA-N
MW358.40 g/mol
LogP-0.13
Rot. Bonds5

About 5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167739552) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167739552
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC[C@@H](CN)N(C)Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H22N4O4/c1-10(8-19)21(2)9-11-3-4-12-13(7-11)18(26)22(17(12)25)14-5-6-15(23)20-16(14)24/h3-4,7,10,14H,5-6,8-9,19H2,1-2H3,(H,20,23,24)/t10-,14?/m0/s1
InChIKeyHLUYGTKISOQQSA-XLLULAGJSA-N
XLogP-0.13
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167717770
5-[[[1-(aminomethyl)cyclopropyl]methyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739389
5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167718447
5-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 157474778
2-(2,6-dioxopiperidin-3-yl)-5-[[methyl-[3-(methylamino)propyl]amino]methyl]isoindole-1,3-dione
CID 167735217
5-[[2-(azetidin-3-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724564
5-[[5-azaspiro[2.5]octan-8-yl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728945
5-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163540718
5-[[(2S,4R)-2-(aminomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733512
2-(2,6-dioxopiperidin-3-yl)-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]isoindole-1,3-dione
CID 167720194
5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167723499
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 5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167739552) is 5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C[C@@H](CN)N(C)Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is HLUYGTKISOQQSA-XLLULAGJSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-10(8-19)21(2)9-11-3-4-12-13(7-11)18(26)22(17(12)25)14-5-6-15(23)20-16(14)24/h3-4,7,10,14H,5-6,8-9,19H2,1-2H3,(H,20,23,24)/t10-,14?/m0/s1.
What are the key properties of 5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 358.40 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167739552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).