3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O3 — CID 167722415

IUPAC3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1CCNCC1CNCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C21H28N4O3/c1-13-6-7-22-10-16(13)11-23-9-14-2-3-15-12-25(21(28)17(15)8-14)18-4-5-19(26)24-20(18)27/h2-3,8,13,16,18,22-23H,4-7,9-12H2,1H3,(H,24,26,27)
InChIKeyXLWDKZXCNWHWCG-UHFFFAOYSA-N
MW384.48 g/mol
LogP0.78
Rot. Bonds5

About 3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167722415) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167722415
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1CCNCC1CNCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C21H28N4O3/c1-13-6-7-22-10-16(13)11-23-9-14-2-3-15-12-25(21(28)17(15)8-14)18-4-5-19(26)24-20(18)27/h2-3,8,13,16,18,22-23H,4-7,9-12H2,1H3,(H,24,26,27)
InChIKeyXLWDKZXCNWHWCG-UHFFFAOYSA-N
XLogP0.78
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[5-[(azepan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715327
3-[7-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714315
3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715322
3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724149
3-[5-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730885
3-[3-oxo-5-[[[(3R)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740508
3-[5-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720797
3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738000
3-[5-[[[(1R,4S)-4-aminocyclopent-2-en-1-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741464
3-[5-[[[4-(2-aminopropyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723315
3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733171
3-[5-[(6-azabicyclo[3.2.1]octan-8-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730761

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167722415) is 3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1CCNCC1CNCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XLWDKZXCNWHWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-13-6-7-22-10-16(13)11-23-9-14-2-3-15-12-25(21(28)17(15)8-14)18-4-5-19(26)24-20(18)27/h2-3,8,13,16,18,22-23H,4-7,9-12H2,1H3,(H,24,26,27).
What are the key properties of 3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167722415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).