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

C22H30N4O3 — CID 167727064

IUPAC3-[4-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN[C@@H]1CCCC[C@H]1N(C)Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C22H30N4O3/c1-23-16-8-3-4-9-17(16)25(2)12-14-6-5-7-15-13-26(22(29)20(14)15)18-10-11-19(27)24-21(18)28/h5-7,16-18,23H,3-4,8-13H2,1-2H3,(H,24,27,28)/t16-,17-,18?/m1/s1
InChIKeyGPIKYWVDYVTIQJ-OWZOALSMSA-N
MW398.51 g/mol
LogP1.41
Rot. Bonds5

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

3-[4-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167727064) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[4-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167727064
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name3-[4-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN[C@@H]1CCCC[C@H]1N(C)Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C22H30N4O3/c1-23-16-8-3-4-9-17(16)25(2)12-14-6-5-7-15-13-26(22(29)20(14)15)18-10-11-19(27)24-21(18)28/h5-7,16-18,23H,3-4,8-13H2,1-2H3,(H,24,27,28)/t16-,17-,18?/m1/s1
InChIKeyGPIKYWVDYVTIQJ-OWZOALSMSA-N
XLogP1.41
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736040
3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728016
3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714655
3-[4-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736571
3-[4-[[methyl-[(3S)-piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726467
3-[4-[[azetidin-2-ylmethyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740680
3-[4-[[methyl-(1-piperidin-2-ylcyclopropyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727127
3-[6-[methyl-[2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296247
3-[4-[[[(1S,2R)-2-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715603
3-[6-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151505087
3-[4-[[2-(aminomethyl)-N-methylanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742172
3-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722806

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167727064) is 3-[4-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN[C@@H]1CCCC[C@H]1N(C)Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 3-[4-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GPIKYWVDYVTIQJ-OWZOALSMSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-23-16-8-3-4-9-17(16)25(2)12-14-6-5-7-15-13-26(22(29)20(14)15)18-10-11-19(27)24-21(18)28/h5-7,16-18,23H,3-4,8-13H2,1-2H3,(H,24,27,28)/t16-,17-,18?/m1/s1.
What are the key properties of 3-[4-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 398.51 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167727064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).