3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H36N4O3 — CID 167734383

IUPAC3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN4CCC(C5CCCNCCC5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C26H36N4O3/c31-24-9-8-23(25(32)28-24)30-17-22-20(4-1-7-21(22)26(30)33)16-29-14-10-19(11-15-29)18-5-2-12-27-13-3-6-18/h1,4,7,18-19,23,27H,2-3,5-6,8-17H2,(H,28,31,32)
InChIKeyQAGHLSBXFSMOIF-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.44
Rot. Bonds4

About 3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167734383) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167734383
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN4CCC(C5CCCNCCC5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C26H36N4O3/c31-24-9-8-23(25(32)28-24)30-17-22-20(4-1-7-21(22)26(30)33)16-29-14-10-19(11-15-29)18-5-2-12-27-13-3-6-18/h1,4,7,18-19,23,27H,2-3,5-6,8-17H2,(H,28,31,32)
InChIKeyQAGHLSBXFSMOIF-UHFFFAOYSA-N
XLogP2.44
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-7-[(3-piperidin-4-ylpyrrolidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723587
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
3-[3-oxo-7-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721734
3-[7-[[4-(3-aminooxan-2-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726507
3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735464
3-[7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732257
4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741203
3-[7-[[4-(3-hydroxypyrrolidin-3-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721635
3-[7-[[4-[(2S,3R)-3-aminooxolan-2-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736388
3-[7-(2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718320
3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716749
3-[3-oxo-7-[(2-piperidin-4-ylmorpholin-4-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717233

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167734383) is 3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN4CCC(C5CCCNCCC5)CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QAGHLSBXFSMOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c31-24-9-8-23(25(32)28-24)30-17-22-20(4-1-7-21(22)26(30)33)16-29-14-10-19(11-15-29)18-5-2-12-27-13-3-6-18/h1,4,7,18-19,23,27H,2-3,5-6,8-17H2,(H,28,31,32).
What are the key properties of 3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 452.60 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167734383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).