5-[[(1S,2R)-2-(diethylamino)cyclopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C22H28N4O4 — CID 166865135

IUPAC5-[[(1S,2R)-2-(diethylamino)cyclopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCCN(CC)[C@@H]1CCC[C@@H]1Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H28N4O4/c1-3-25(4-2)17-7-5-6-16(17)23-13-8-9-14-15(12-13)22(30)26(21(14)29)18-10-11-19(27)24-20(18)28/h8-9,12,16-18,23H,3-7,10-11H2,1-2H3,(H,24,27,28)/t16-,17+,18?/m0/s1
InChIKeyFGRLZOSOMLORRF-MYFVLZFPSA-N
MW412.49 g/mol
LogP1.76
Rot. Bonds6

About 5-[[(1S,2R)-2-(diethylamino)cyclopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[(1S,2R)-2-(diethylamino)cyclopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166865135) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-[[(1S,2R)-2-(diethylamino)cyclopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[(1S,2R)-2-(diethylamino)cyclopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID166865135
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name5-[[(1S,2R)-2-(diethylamino)cyclopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCCN(CC)[C@@H]1CCC[C@@H]1Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H28N4O4/c1-3-25(4-2)17-7-5-6-16(17)23-13-8-9-14-15(12-13)22(30)26(21(14)29)18-10-11-19(27)24-20(18)28/h8-9,12,16-18,23H,3-7,10-11H2,1-2H3,(H,24,27,28)/t16-,17+,18?/m0/s1
InChIKeyFGRLZOSOMLORRF-MYFVLZFPSA-N
XLogP1.76
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.76
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

2-(2,6-dioxopiperidin-3-yl)-5-(methylamino)isoindole-1,3-dione;ethane
CID 166535785
2-(2,6-dioxopiperidin-3-yl)-5-[methyl-[2-(methylamino)cyclopentyl]amino]isoindole-1,3-dione
CID 151397660
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]butanamide
CID 163906697
2-(2,6-dioxopiperidin-3-yl)-5-[2-(2-propoxyethoxy)ethylamino]isoindole-1,3-dione
CID 155177661
5-(3-aminopropylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 150134441
2-(2,6-dioxopiperidin-3-yl)-5-[4-(ethylamino)phenoxy]isoindole-1,3-dione
CID 174183634
5-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159256748
2-(2,6-dioxopiperidin-3-yl)-5-methylisoindole-1,3-dione;ethane
CID 142365131
5-[3-[3-(diethylamino)azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155358249
5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 150341091
5-(9-aminononylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162482502
5-(14-aminotetradecylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169450048

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R)-2-(diethylamino)cyclopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[(1S,2R)-2-(diethylamino)cyclopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166865135) is 5-[[(1S,2R)-2-(diethylamino)cyclopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[(1S,2R)-2-(diethylamino)cyclopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[(1S,2R)-2-(diethylamino)cyclopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CCN(CC)[C@@H]1CCC[C@@H]1Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 5-[[(1S,2R)-2-(diethylamino)cyclopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is FGRLZOSOMLORRF-MYFVLZFPSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-3-25(4-2)17-7-5-6-16(17)23-13-8-9-14-15(12-13)22(30)26(21(14)29)18-10-11-19(27)24-20(18)28/h8-9,12,16-18,23H,3-7,10-11H2,1-2H3,(H,24,27,28)/t16-,17+,18?/m0/s1.
What are the key properties of 5-[[(1S,2R)-2-(diethylamino)cyclopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[(1S,2R)-2-(diethylamino)cyclopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 412.49 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R)-2-(diethylamino)cyclopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166865135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).