5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H26N4O4 — CID 167716406

IUPAC5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCCC1CN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CCC1N
InChIInChI=1S/C21H26N4O4/c1-2-13-11-24(8-7-16(13)22)10-12-3-4-14-15(9-12)21(29)25(20(14)28)17-5-6-18(26)23-19(17)27/h3-4,9,13,16-17H,2,5-8,10-11,22H2,1H3,(H,23,26,27)
InChIKeyPDTUVWQKNHELTJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP0.65
Rot. Bonds4

About 5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167716406) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167716406
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCCC1CN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CCC1N
InChIInChI=1S/C21H26N4O4/c1-2-13-11-24(8-7-16(13)22)10-12-3-4-14-15(9-12)21(29)25(20(14)28)17-5-6-18(26)23-19(17)27/h3-4,9,13,16-17H,2,5-8,10-11,22H2,1H3,(H,23,26,27)
InChIKeyPDTUVWQKNHELTJ-UHFFFAOYSA-N
XLogP0.65
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

3-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721276
5-[(3-aminoazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733813
2-(2,6-dioxopiperidin-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 168872542
5-[[(3S,5S)-3-amino-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167740368
5-[(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726003
5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736404
5-[[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741570
2-(2,6-dioxopiperidin-3-yl)-5-(imidazolidin-1-ylmethyl)isoindole-1,3-dione
CID 167715877
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731647
2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione
CID 167720853
2-(2,6-dioxopiperidin-3-yl)-5-[[4-[2-(methylamino)ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167714756
5-[(6,6-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724349

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167716406) is 5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CCC1CN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CCC1N.
What is the InChIKey of 5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is PDTUVWQKNHELTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-2-13-11-24(8-7-16(13)22)10-12-3-4-14-15(9-12)21(29)25(20(14)28)17-5-6-18(26)23-19(17)27/h3-4,9,13,16-17H,2,5-8,10-11,22H2,1H3,(H,23,26,27).
What are the key properties of 5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 398.46 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167716406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).