5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C22H28N4O4 — CID 150341091

IUPAC5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCN(C)[C@H]1CCCC[C@H]1N(C)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H28N4O4/c1-24(2)16-6-4-5-7-17(16)25(3)13-8-9-14-15(12-13)22(30)26(21(14)29)18-10-11-19(27)23-20(18)28/h8-9,12,16-18H,4-7,10-11H2,1-3H3,(H,23,27,28)/t16-,17+,18?/m0/s1
InChIKeyGRSMUWASIAPNRH-MYFVLZFPSA-N
MW412.49 g/mol
LogP1.40
Rot. Bonds4

About 5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 150341091) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID150341091
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCN(C)[C@H]1CCCC[C@H]1N(C)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H28N4O4/c1-24(2)16-6-4-5-7-17(16)25(3)13-8-9-14-15(12-13)22(30)26(21(14)29)18-10-11-19(27)23-20(18)28/h8-9,12,16-18H,4-7,10-11H2,1-3H3,(H,23,27,28)/t16-,17+,18?/m0/s1
InChIKeyGRSMUWASIAPNRH-MYFVLZFPSA-N
XLogP1.40
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159256748
2-(2,6-dioxopiperidin-3-yl)-5-[methyl-[2-(methylamino)cyclopentyl]amino]isoindole-1,3-dione
CID 151397660
5-[[(1S,6S)-6-aminocyclohex-3-en-1-yl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 162331189
2-(2,6-dioxopiperidin-3-yl)-5-[[(1R,2R)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]-methylamino]isoindole-1,3-dione
CID 149179120
5-[(3-acetylcyclobutyl)-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170129715
2-(2,6-dioxopiperidin-3-yl)-5-[2-methoxyethyl(methyl)amino]isoindole-1,3-dione
CID 175658480
2-(2,6-dioxopiperidin-3-yl)-5-methylisoindole-1,3-dione;ethane
CID 142365131
2-(2,6-dioxopiperidin-3-yl)-5-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride
CID 171705598
2-(2,6-dioxopiperidin-3-yl)-5-(methylamino)isoindole-1,3-dione;ethane
CID 166535785
2-(2,6-dioxopiperidin-3-yl)-5-[methyl(pyridin-2-ylmethyl)amino]isoindole-1,3-dione
CID 175661564
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 150341091) is 5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CN(C)[C@H]1CCCC[C@H]1N(C)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is GRSMUWASIAPNRH-MYFVLZFPSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-24(2)16-6-4-5-7-17(16)25(3)13-8-9-14-15(12-13)22(30)26(21(14)29)18-10-11-19(27)23-20(18)28/h8-9,12,16-18H,4-7,10-11H2,1-3H3,(H,23,27,28)/t16-,17+,18?/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 412.49 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 150341091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).