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

C21H28N4O3 — CID 167723812

IUPAC3-[3-oxo-7-[(1-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(NCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C1CCCNC1
InChIInChI=1S/C21H28N4O3/c1-13(14-5-3-9-22-10-14)23-11-15-4-2-6-16-17(15)12-25(21(16)28)18-7-8-19(26)24-20(18)27/h2,4,6,13-14,18,22-23H,3,5,7-12H2,1H3,(H,24,26,27)
InChIKeyPMJVCPDEOPTPJB-UHFFFAOYSA-N
MW384.48 g/mol
LogP0.93
Rot. Bonds5

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

3-[3-oxo-7-[(1-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167723812) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[3-oxo-7-[(1-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[(1-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167723812
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-[3-oxo-7-[(1-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(NCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C1CCCNC1
InChIInChI=1S/C21H28N4O3/c1-13(14-5-3-9-22-10-14)23-11-15-4-2-6-16-17(15)12-25(21(16)28)18-7-8-19(26)24-20(18)27/h2,4,6,13-14,18,22-23H,3,5,7-12H2,1H3,(H,24,26,27)
InChIKeyPMJVCPDEOPTPJB-UHFFFAOYSA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-[3-oxo-7-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741137
3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716749
3-[7-[[methyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738867
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[3-oxo-7-[[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736184
3-[7-[(5-aminopentan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722576
3-[7-[[methyl(pyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726173
3-[7-[[(5-methylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739228
3-[7-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714315
3-[7-[[[(4S,6S)-6-hydroxyazepan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726194
3-[7-[[[(2S)-2-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742117
3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736879

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[(1-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[(1-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167723812) is 3-[3-oxo-7-[(1-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[(1-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[(1-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is CC(NCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C1CCCNC1.
What is the InChIKey of 3-[3-oxo-7-[(1-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PMJVCPDEOPTPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-13(14-5-3-9-22-10-14)23-11-15-4-2-6-16-17(15)12-25(21(16)28)18-7-8-19(26)24-20(18)27/h2,4,6,13-14,18,22-23H,3,5,7-12H2,1H3,(H,24,26,27).
What are the key properties of 3-[3-oxo-7-[(1-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[(1-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[(1-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167723812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).