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

C21H28N4O3 — CID 167721276

IUPAC3-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCC1CN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CCC1N
InChIInChI=1S/C21H28N4O3/c1-2-14-11-24(8-7-17(14)22)10-13-3-4-16-15(9-13)12-25(21(16)28)18-5-6-19(26)23-20(18)27/h3-4,9,14,17-18H,2,5-8,10-12,22H2,1H3,(H,23,26,27)
InChIKeySPFCOPWLZPKAQL-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.01
Rot. Bonds4

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

3-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167721276) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167721276
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCC1CN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CCC1N
InChIInChI=1S/C21H28N4O3/c1-2-14-11-24(8-7-17(14)22)10-13-3-4-16-15(9-13)12-25(21(16)28)18-5-6-19(26)23-20(18)27/h3-4,9,14,17-18H,2,5-8,10-12,22H2,1H3,(H,23,26,27)
InChIKeySPFCOPWLZPKAQL-UHFFFAOYSA-N
XLogP1.01
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
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-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[[(3R,4R)-4-amino-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717028
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716406
3-[6-[[(4aS,7aR)-6-amino-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716084
3-[6-[[(1S,5R)-6-amino-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716957
3-[6-[[4-(methylamino)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734657
3-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932
3-[6-[[(3R,4S)-3-(aminomethyl)-4-ethoxypyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738766
3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718402
3-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridin-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724018
3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720479
3-[3-oxo-6-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727302

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167721276) is 3-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCC1CN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CCC1N.
What is the InChIKey of 3-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SPFCOPWLZPKAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-2-14-11-24(8-7-17(14)22)10-13-3-4-16-15(9-13)12-25(21(16)28)18-5-6-19(26)23-20(18)27/h3-4,9,14,17-18H,2,5-8,10-12,22H2,1H3,(H,23,26,27).
What are the key properties of 3-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167721276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).