3-[3-oxo-6-[8-(piperidin-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C25H33N5O3 — CID 175880599

IUPAC3-[3-oxo-6-[8-(piperidin-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CC5CCC(C4)N5CC4CCNCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H33N5O3/c31-23-6-5-22(24(32)27-23)30-13-17-11-18(3-4-21(17)25(30)33)28-14-19-1-2-20(15-28)29(19)12-16-7-9-26-10-8-16/h3-4,11,16,19-20,22,26H,1-2,5-10,12-15H2,(H,27,31,32)
InChIKeyLWFNTTLSZFLMFP-UHFFFAOYSA-N
MW451.57 g/mol
LogP1.10
Rot. Bonds4

About 3-[3-oxo-6-[8-(piperidin-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[8-(piperidin-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175880599) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-[3-oxo-6-[8-(piperidin-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[8-(piperidin-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID175880599
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name3-[3-oxo-6-[8-(piperidin-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CC5CCC(C4)N5CC4CCNCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H33N5O3/c31-23-6-5-22(24(32)27-23)30-13-17-11-18(3-4-21(17)25(30)33)28-14-19-1-2-20(15-28)29(19)12-16-7-9-26-10-8-16/h3-4,11,16,19-20,22,26H,1-2,5-10,12-15H2,(H,27,31,32)
InChIKeyLWFNTTLSZFLMFP-UHFFFAOYSA-N
XLogP1.10
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-6-[8-(piperidin-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-oxo-6-(4-piperidin-4-ylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 135216805
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[3-oxo-6-[4-[[1-(2-piperidin-4-ylethyl)piperidin-4-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171510727
(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657570
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154670400
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
(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-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane
CID 178005351
(3S)-3-[6-[4-(7-azaspiro[3.5]nonan-2-yl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657205
4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde
CID 178160768
3-[6-(2,7-diazaspiro[3.4]octan-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171847176

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[8-(piperidin-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[8-(piperidin-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175880599) is 3-[3-oxo-6-[8-(piperidin-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[8-(piperidin-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[8-(piperidin-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CC5CCC(C4)N5CC4CCNCC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[8-(piperidin-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LWFNTTLSZFLMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c31-23-6-5-22(24(32)27-23)30-13-17-11-18(3-4-21(17)25(30)33)28-14-19-1-2-20(15-28)29(19)12-16-7-9-26-10-8-16/h3-4,11,16,19-20,22,26H,1-2,5-10,12-15H2,(H,27,31,32).
What are the key properties of 3-[3-oxo-6-[8-(piperidin-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[8-(piperidin-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 451.57 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[8-(piperidin-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175880599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).