3-[6-[(5S)-6-ethyl-8-methyl-6,8-diazabicyclo[3.2.2]nonan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H30N4O3 — CID 174005942

IUPAC3-[6-[(5S)-6-ethyl-8-methyl-6,8-diazabicyclo[3.2.2]nonan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN1CC2CC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C[C@H]1CN2C
InChIInChI=1S/C23H30N4O3/c1-3-26-13-17-9-15(10-18(26)12-25(17)2)14-4-5-19-16(8-14)11-27(23(19)30)20-6-7-21(28)24-22(20)29/h4-5,8,15,17-18,20H,3,6-7,9-13H2,1-2H3,(H,24,28,29)/t15?,17?,18-,20?/m0/s1
InChIKeyLQAUCSDWDVDDGN-NZXVLACBSA-N
MW410.52 g/mol
LogP1.33
Rot. Bonds3

About 3-[6-[(5S)-6-ethyl-8-methyl-6,8-diazabicyclo[3.2.2]nonan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(5S)-6-ethyl-8-methyl-6,8-diazabicyclo[3.2.2]nonan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174005942) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[6-[(5S)-6-ethyl-8-methyl-6,8-diazabicyclo[3.2.2]nonan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(5S)-6-ethyl-8-methyl-6,8-diazabicyclo[3.2.2]nonan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID174005942
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name3-[6-[(5S)-6-ethyl-8-methyl-6,8-diazabicyclo[3.2.2]nonan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN1CC2CC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C[C@H]1CN2C
InChIInChI=1S/C23H30N4O3/c1-3-26-13-17-9-15(10-18(26)12-25(17)2)14-4-5-19-16(8-14)11-27(23(19)30)20-6-7-21(28)24-22(20)29/h4-5,8,15,17-18,20H,3,6-7,9-13H2,1-2H3,(H,24,28,29)/t15?,17?,18-,20?/m0/s1
InChIKeyLQAUCSDWDVDDGN-NZXVLACBSA-N
XLogP1.33
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[(5S)-6-ethyl-8-methyl-6,8-diazabicyclo[3.2.2]nonan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

(3R)-3-[6-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166778594
3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577807
3-[6-[1-[(2,6-dimethylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577793
3-[6-[(2S,4S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155660789
3-[6-(7-azaspiro[3.5]nonan-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178161571
(3R)-3-[6-[2-[3-(4-fluorophenyl)azetidin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166468961
3-[6-[2-[(2R)-1-ethylpyrrolidin-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175297198
3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293460
3-[6-[1-(2-anilinoethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146587210
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-[3-oxo-6-[(2S)-piperidin-2-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171545886
3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 140797643

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(5S)-6-ethyl-8-methyl-6,8-diazabicyclo[3.2.2]nonan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(5S)-6-ethyl-8-methyl-6,8-diazabicyclo[3.2.2]nonan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174005942) is 3-[6-[(5S)-6-ethyl-8-methyl-6,8-diazabicyclo[3.2.2]nonan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(5S)-6-ethyl-8-methyl-6,8-diazabicyclo[3.2.2]nonan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(5S)-6-ethyl-8-methyl-6,8-diazabicyclo[3.2.2]nonan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCN1CC2CC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C[C@H]1CN2C.
What is the InChIKey of 3-[6-[(5S)-6-ethyl-8-methyl-6,8-diazabicyclo[3.2.2]nonan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LQAUCSDWDVDDGN-NZXVLACBSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-3-26-13-17-9-15(10-18(26)12-25(17)2)14-4-5-19-16(8-14)11-27(23(19)30)20-6-7-21(28)24-22(20)29/h4-5,8,15,17-18,20H,3,6-7,9-13H2,1-2H3,(H,24,28,29)/t15?,17?,18-,20?/m0/s1.
What are the key properties of 3-[6-[(5S)-6-ethyl-8-methyl-6,8-diazabicyclo[3.2.2]nonan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(5S)-6-ethyl-8-methyl-6,8-diazabicyclo[3.2.2]nonan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 410.52 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(5S)-6-ethyl-8-methyl-6,8-diazabicyclo[3.2.2]nonan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174005942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).