3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C24H33N5O3 — CID 167716275

IUPAC3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CNC4CCN(C5CCNCC5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C24H33N5O3/c30-22-5-4-21(23(31)27-22)29-15-20-16(2-1-3-19(20)24(29)32)14-26-17-8-12-28(13-9-17)18-6-10-25-11-7-18/h1-3,17-18,21,25-26H,4-15H2,(H,27,30,31)
InChIKeyORKQXVYQJANROA-UHFFFAOYSA-N
MW439.56 g/mol
LogP0.75
Rot. Bonds5

About 3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167716275) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167716275
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CNC4CCN(C5CCNCC5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C24H33N5O3/c30-22-5-4-21(23(31)27-22)29-15-20-16(2-1-3-19(20)24(29)32)14-26-17-8-12-28(13-9-17)18-6-10-25-11-7-18/h1-3,17-18,21,25-26H,4-15H2,(H,27,30,31)
InChIKeyORKQXVYQJANROA-UHFFFAOYSA-N
XLogP0.75
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716749
3-[3-oxo-7-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741137
3-[7-[[[5-(hydroxymethyl)azepan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719809
3-[7-[[[(4S,6S)-6-hydroxyazepan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726194
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[3-oxo-7-[[(5-phenylazepan-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718185
3-[7-[[(5-methylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739228
3-[7-[[(5-methylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733369
3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735038
3-[7-[[(5,5-dimethylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731592
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167716275) is 3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CNC4CCN(C5CCNCC5)CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ORKQXVYQJANROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c30-22-5-4-21(23(31)27-22)29-15-20-16(2-1-3-19(20)24(29)32)14-26-17-8-12-28(13-9-17)18-6-10-25-11-7-18/h1-3,17-18,21,25-26H,4-15H2,(H,27,30,31).
What are the key properties of 3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 439.56 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167716275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).