3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C21H29N5O2 — CID 175880194

IUPAC3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(N4CCN(CC5CNC5)CC4)cc3C2)C(=O)N1
InChIInChI=1S/C21H29N5O2/c27-20-4-3-19(21(28)23-20)26-13-16-1-2-18(9-17(16)14-26)25-7-5-24(6-8-25)12-15-10-22-11-15/h1-2,9,15,19,22H,3-8,10-14H2,(H,23,27,28)
InChIKeyWPPACDRBICNPLD-UHFFFAOYSA-N
MW383.50 g/mol
LogP0.15
Rot. Bonds4

About 3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 175880194) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID175880194
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(N4CCN(CC5CNC5)CC4)cc3C2)C(=O)N1
InChIInChI=1S/C21H29N5O2/c27-20-4-3-19(21(28)23-20)26-13-16-1-2-18(9-17(16)14-26)25-7-5-24(6-8-25)12-15-10-22-11-15/h1-2,9,15,19,22H,3-8,10-14H2,(H,23,27,28)
InChIKeyWPPACDRBICNPLD-UHFFFAOYSA-N
XLogP0.15
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 159474291
(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657570
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde
CID 176695485
3-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170158027
3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 166069947
3-[5-[(3S)-3-aminopiperidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175880578
5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170739397
3-[5-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 154975617
3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170158044
(3S)-3-[6-[4-(2-azaspiro[3.5]nonan-7-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171656880
3-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 171058791
4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde
CID 178160768

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 175880194) is 3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(N4CCN(CC5CNC5)CC4)cc3C2)C(=O)N1.
What is the InChIKey of 3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WPPACDRBICNPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c27-20-4-3-19(21(28)23-20)26-13-16-1-2-18(9-17(16)14-26)25-7-5-24(6-8-25)12-15-10-22-11-15/h1-2,9,15,19,22H,3-8,10-14H2,(H,23,27,28).
What are the key properties of 3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 383.50 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175880194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).