3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H26N4O3 — CID 167740199

IUPAC3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(CCNCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CCN1
InChIInChI=1S/C20H26N4O3/c1-20(8-10-22-20)7-9-21-11-13-3-2-4-14-15(13)12-24(19(14)27)16-5-6-17(25)23-18(16)26/h2-4,16,21-22H,5-12H2,1H3,(H,23,25,26)
InChIKeyLBMFISLJCZFYAA-UHFFFAOYSA-N
MW370.45 g/mol
LogP0.68
Rot. Bonds6

About 3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167740199) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167740199
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(CCNCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CCN1
InChIInChI=1S/C20H26N4O3/c1-20(8-10-22-20)7-9-21-11-13-3-2-4-14-15(13)12-24(19(14)27)16-5-6-17(25)23-18(16)26/h2-4,16,21-22H,5-12H2,1H3,(H,23,25,26)
InChIKeyLBMFISLJCZFYAA-UHFFFAOYSA-N
XLogP0.68
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-7-[(2-piperazin-1-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738612
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[2-(azetidin-3-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742706
3-[7-[[(8-amino-8-methylnonyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724534
3-[7-[[[(2S)-2-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742117
3-[7-[[(3-amino-2,2-difluoropropyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715676
3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717160
3-[7-[[(3-methyl-2-oxo-1-piperidin-4-ylazetidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739085
3-[7-[[(2-amino-2-methylbutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722046
3-[7-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714315
3-[7-[(7-oxa-2-azaspiro[3.5]nonan-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740671
3-[7-[[2-(2-aminophenoxy)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732055

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167740199) is 3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(CCNCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CCN1.
What is the InChIKey of 3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LBMFISLJCZFYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-20(8-10-22-20)7-9-21-11-13-3-2-4-14-15(13)12-24(19(14)27)16-5-6-17(25)23-18(16)26/h2-4,16,21-22H,5-12H2,1H3,(H,23,25,26).
What are the key properties of 3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 370.45 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167740199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).