3-[7-[[methyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O3 — CID 167738867

IUPAC3-[7-[[methyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C[C@H]1CCCNC1
InChIInChI=1S/C21H28N4O3/c1-24(11-14-4-3-9-22-10-14)12-15-5-2-6-16-17(15)13-25(21(16)28)18-7-8-19(26)23-20(18)27/h2,5-6,14,18,22H,3-4,7-13H2,1H3,(H,23,26,27)/t14-,18?/m0/s1
InChIKeyAXRWCKNDTHIFDW-PIVQAISJSA-N
MW384.48 g/mol
LogP0.88
Rot. Bonds5

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

3-[7-[[methyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167738867) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[7-[[methyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[methyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167738867
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-[7-[[methyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C[C@H]1CCCNC1
InChIInChI=1S/C21H28N4O3/c1-24(11-14-4-3-9-22-10-14)12-15-5-2-6-16-17(15)13-25(21(16)28)18-7-8-19(26)23-20(18)27/h2,5-6,14,18,22H,3-4,7-13H2,1H3,(H,23,26,27)/t14-,18?/m0/s1
InChIKeyAXRWCKNDTHIFDW-PIVQAISJSA-N
XLogP0.88
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3-[7-[[methyl(pyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726173
3-[3-oxo-7-[[3-(3-piperidin-3-ylpropyl)azetidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729453
3-[3-oxo-7-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741137
3-[7-[[2-aminobutyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728703
3-[3-oxo-7-[(1-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723812
3-[3-oxo-7-[[piperidin-3-yl(2,2,2-trifluoroethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716333
3-[7-[[azetidin-3-yl(cyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726043
3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733949
3-[7-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734382
3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724416
3-[7-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736040
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[methyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[methyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167738867) is 3-[7-[[methyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[methyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[methyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C[C@H]1CCCNC1.
What is the InChIKey of 3-[7-[[methyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is AXRWCKNDTHIFDW-PIVQAISJSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-24(11-14-4-3-9-22-10-14)12-15-5-2-6-16-17(15)13-25(21(16)28)18-7-8-19(26)23-20(18)27/h2,5-6,14,18,22H,3-4,7-13H2,1H3,(H,23,26,27)/t14-,18?/m0/s1.
What are the key properties of 3-[7-[[methyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[methyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[methyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167738867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).