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

C22H28N4O4 — CID 167737448

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[[[3-(methylaminomethyl)cyclohexyl]amino]methyl]isoindole-1,3-dione
SMILESCNCC1CCCC(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C22H28N4O4/c1-23-11-13-3-2-4-15(9-13)24-12-14-5-6-16-17(10-14)22(30)26(21(16)29)18-7-8-19(27)25-20(18)28/h5-6,10,13,15,18,23-24H,2-4,7-9,11-12H2,1H3,(H,25,27,28)
InChIKeyROKYHBLFEZLJQP-UHFFFAOYSA-N
MW412.49 g/mol
LogP0.96
Rot. Bonds6

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

2-(2,6-dioxopiperidin-3-yl)-5-[[[3-(methylaminomethyl)cyclohexyl]amino]methyl]isoindole-1,3-dione (PubChem CID 167737448) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[[3-(methylaminomethyl)cyclohexyl]amino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[[[3-(methylaminomethyl)cyclohexyl]amino]methyl]isoindole-1,3-dione
PubChem CID167737448
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[[[3-(methylaminomethyl)cyclohexyl]amino]methyl]isoindole-1,3-dione
SMILESCNCC1CCCC(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C22H28N4O4/c1-23-11-13-3-2-4-15(9-13)24-12-14-5-6-16-17(10-14)22(30)26(21(16)29)18-7-8-19(27)25-20(18)28/h5-6,10,13,15,18,23-24H,2-4,7-9,11-12H2,1H3,(H,25,27,28)
InChIKeyROKYHBLFEZLJQP-UHFFFAOYSA-N
XLogP0.96
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727809
2-(2,6-dioxopiperidin-3-yl)-5-[(piperidin-3-ylamino)methyl]isoindole-1,3-dione
CID 167728092
2-(2,6-dioxopiperidin-3-yl)-5-[[[(3R)-pyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167717864
5-[[(2-cyclopropylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729615
2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione
CID 167726514
5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729966
5-[[[2,2-difluoro-3-(methylamino)propyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167718087
5-[[[2-(aminomethyl)cyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167719651
5-[[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716886
5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167721235
2-(2,6-dioxopiperidin-3-yl)-5-[[[(3R,4R)-4-methylpyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167738444
3-[6-[[[3-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733939

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[[3-(methylaminomethyl)cyclohexyl]amino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[[3-(methylaminomethyl)cyclohexyl]amino]methyl]isoindole-1,3-dione (CID 167737448) is 2-(2,6-dioxopiperidin-3-yl)-5-[[[3-(methylaminomethyl)cyclohexyl]amino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[[3-(methylaminomethyl)cyclohexyl]amino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[[3-(methylaminomethyl)cyclohexyl]amino]methyl]isoindole-1,3-dione is CNCC1CCCC(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[[3-(methylaminomethyl)cyclohexyl]amino]methyl]isoindole-1,3-dione?
The InChIKey is ROKYHBLFEZLJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-23-11-13-3-2-4-15(9-13)24-12-14-5-6-16-17(10-14)22(30)26(21(16)29)18-7-8-19(27)25-20(18)28/h5-6,10,13,15,18,23-24H,2-4,7-9,11-12H2,1H3,(H,25,27,28).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[[3-(methylaminomethyl)cyclohexyl]amino]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[[[3-(methylaminomethyl)cyclohexyl]amino]methyl]isoindole-1,3-dione has a molecular weight of 412.49 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[[3-(methylaminomethyl)cyclohexyl]amino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167737448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).