3-[7-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H30N4O3 — CID 167736040

IUPAC3-[7-[[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)Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H30N4O3/c1-23-17-8-3-4-9-18(17)25(2)12-14-6-5-7-15-16(14)13-26(22(15)29)19-10-11-20(27)24-21(19)28/h5-7,17-19,23H,3-4,8-13H2,1-2H3,(H,24,27,28)/t17-,18-,19?/m1/s1
InChIKeyBXXAMCNWWUAEGG-PWCSWUJKSA-N
MW398.51 g/mol
LogP1.41
Rot. Bonds5

About 3-[7-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167736040) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[7-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167736040
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name3-[7-[[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)Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H30N4O3/c1-23-17-8-3-4-9-18(17)25(2)12-14-6-5-7-15-16(14)13-26(22(15)29)19-10-11-20(27)24-21(19)28/h5-7,17-19,23H,3-4,8-13H2,1-2H3,(H,24,27,28)/t17-,18-,19?/m1/s1
InChIKeyBXXAMCNWWUAEGG-PWCSWUJKSA-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'}

Analyze 3-[7-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[4-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727064
3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733949
3-[7-[[methyl(pyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726173
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735377
3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166865134
3-[7-[[[3-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723419
3-[7-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715034
3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727583
3-[7-[[[(3S,4S)-3-hydroxy-1,2,3,4-tetrahydroquinolin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740571
3-[6-[methyl-[2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296247
3-[7-[[azetidin-3-yl(cyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726043

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167736040) is 3-[7-[[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-[7-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[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)Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[7-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BXXAMCNWWUAEGG-PWCSWUJKSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-23-17-8-3-4-9-18(17)25(2)12-14-6-5-7-15-16(14)13-26(22(15)29)19-10-11-20(27)24-21(19)28/h5-7,17-19,23H,3-4,8-13H2,1-2H3,(H,24,27,28)/t17-,18-,19?/m1/s1.
What are the key properties of 3-[7-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[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-[7-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167736040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).