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

C23H29N5O4 — CID 167722857

IUPAC3-[3-oxo-5-[[4-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN4CCC(N5CCNCC5=O)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H29N5O4/c29-20-4-3-19(22(31)25-20)28-14-16-2-1-15(11-18(16)23(28)32)13-26-8-5-17(6-9-26)27-10-7-24-12-21(27)30/h1-2,11,17,19,24H,3-10,12-14H2,(H,25,29,31)
InChIKeyLNRUNCIMIOMEJS-UHFFFAOYSA-N
MW439.52 g/mol
LogP-0.16
Rot. Bonds4

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

3-[3-oxo-5-[[4-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167722857) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[3-oxo-5-[[4-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-5-[[4-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167722857
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name3-[3-oxo-5-[[4-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN4CCC(N5CCNCC5=O)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H29N5O4/c29-20-4-3-19(22(31)25-20)28-14-16-2-1-15(11-18(16)23(28)32)13-26-8-5-17(6-9-26)27-10-7-24-12-21(27)30/h1-2,11,17,19,24H,3-10,12-14H2,(H,25,29,31)
InChIKeyLNRUNCIMIOMEJS-UHFFFAOYSA-N
XLogP-0.16
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 5-0.16
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-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726786
3-[5-[[4-(3-amino-3-methylbutyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714658
3-[5-[[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737382
3-[5-[(4-morpholin-2-ylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729809
3-[5-[(3-aminoazetidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734218
3-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740163
3-[5-[[4-(3-aminooxetan-3-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731304
3-[5-[[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736163
3-[5-[[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732277
3-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733099
3-[5-[[6-(aminomethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721336
3-[5-(1,7-diazaspiro[3.4]octan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715100

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-[[4-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-5-[[4-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167722857) is 3-[3-oxo-5-[[4-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-5-[[4-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-5-[[4-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CN4CCC(N5CCNCC5=O)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-5-[[4-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LNRUNCIMIOMEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c29-20-4-3-19(22(31)25-20)28-14-16-2-1-15(11-18(16)23(28)32)13-26-8-5-17(6-9-26)27-10-7-24-12-21(27)30/h1-2,11,17,19,24H,3-10,12-14H2,(H,25,29,31).
What are the key properties of 3-[3-oxo-5-[[4-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-5-[[4-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 439.52 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-[[4-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167722857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).