3-[3-oxo-6-[[4-(3-piperidin-3-ylpropyl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C26H37N5O3 — CID 167740387

IUPAC3-[3-oxo-6-[[4-(3-piperidin-3-ylpropyl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCN(CCCC5CCCNC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H37N5O3/c32-24-8-7-23(25(33)28-24)31-18-21-15-20(5-6-22(21)26(31)34)17-30-13-11-29(12-14-30)10-2-4-19-3-1-9-27-16-19/h5-6,15,19,23,27H,1-4,7-14,16-18H2,(H,28,32,33)
InChIKeyLRIGOZUQFOJADN-UHFFFAOYSA-N
MW467.61 g/mol
LogP1.35
Rot. Bonds7

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

3-[3-oxo-6-[[4-(3-piperidin-3-ylpropyl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167740387) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is 3-[3-oxo-6-[[4-(3-piperidin-3-ylpropyl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[[4-(3-piperidin-3-ylpropyl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167740387
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Name3-[3-oxo-6-[[4-(3-piperidin-3-ylpropyl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCN(CCCC5CCCNC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H37N5O3/c32-24-8-7-23(25(33)28-24)31-18-21-15-20(5-6-22(21)26(31)34)17-30-13-11-29(12-14-30)10-2-4-19-3-1-9-27-16-19/h5-6,15,19,23,27H,1-4,7-14,16-18H2,(H,28,32,33)
InChIKeyLRIGOZUQFOJADN-UHFFFAOYSA-N
XLogP1.35
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740272
3-[3-oxo-6-[[4-[(3S)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727516
3-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932
3-[6-[[3-(azetidin-3-ylmethyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727588
3-[6-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715037
3-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridin-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724018
3-[6-[[4-(azetidin-3-yloxy)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729977
3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730493
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
3-[6-[[4-(methylamino)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734657
3-[3-oxo-6-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726598
3-[6-[[(2R)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731246

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[[4-(3-piperidin-3-ylpropyl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[[4-(3-piperidin-3-ylpropyl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167740387) is 3-[3-oxo-6-[[4-(3-piperidin-3-ylpropyl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[[4-(3-piperidin-3-ylpropyl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[[4-(3-piperidin-3-ylpropyl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CCN(CCCC5CCCNC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[[4-(3-piperidin-3-ylpropyl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LRIGOZUQFOJADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3/c32-24-8-7-23(25(33)28-24)31-18-21-15-20(5-6-22(21)26(31)34)17-30-13-11-29(12-14-30)10-2-4-19-3-1-9-27-16-19/h5-6,15,19,23,27H,1-4,7-14,16-18H2,(H,28,32,33).
What are the key properties of 3-[3-oxo-6-[[4-(3-piperidin-3-ylpropyl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[[4-(3-piperidin-3-ylpropyl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 467.61 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[[4-(3-piperidin-3-ylpropyl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167740387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).