3-[5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H30N4O4 — CID 167729130

IUPAC3-[5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN4CC5(CCNCC5)[C@@H]5COC[C@@H]54)cc3C2=O)C(=O)N1
InChIInChI=1S/C24H30N4O4/c29-21-4-3-19(22(30)26-21)28-11-16-2-1-15(9-17(16)23(28)31)10-27-14-24(5-7-25-8-6-24)18-12-32-13-20(18)27/h1-2,9,18-20,25H,3-8,10-14H2,(H,26,29,30)/t18-,19?,20+/m1/s1
InChIKeyYBYGSXSRHMTYJN-ITIDOPETSA-N
MW438.53 g/mol
LogP0.65
Rot. Bonds3

About 3-[5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167729130) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167729130
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name3-[5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN4CC5(CCNCC5)[C@@H]5COC[C@@H]54)cc3C2=O)C(=O)N1
InChIInChI=1S/C24H30N4O4/c29-21-4-3-19(22(30)26-21)28-11-16-2-1-15(9-17(16)23(28)31)10-27-14-24(5-7-25-8-6-24)18-12-32-13-20(18)27/h1-2,9,18-20,25H,3-8,10-14H2,(H,26,29,30)/t18-,19?,20+/m1/s1
InChIKeyYBYGSXSRHMTYJN-ITIDOPETSA-N
XLogP0.65
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167730275
3-[3-oxo-5-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715193
3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740093
3-[5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735599
3-[5-[(2-cyclopropylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732199
3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717311
3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722413
3-[5-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739661
3-[5-[[(2R)-2-methyl-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734358
3-[5-[[(4-ethylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741296
3-[5-(1,7-diazaspiro[3.4]octan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715100
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167729130) is 3-[5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CN4CC5(CCNCC5)[C@@H]5COC[C@@H]54)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YBYGSXSRHMTYJN-ITIDOPETSA-N. The full InChI is InChI=1S/C24H30N4O4/c29-21-4-3-19(22(30)26-21)28-11-16-2-1-15(9-17(16)23(28)31)10-27-14-24(5-7-25-8-6-24)18-12-32-13-20(18)27/h1-2,9,18-20,25H,3-8,10-14H2,(H,26,29,30)/t18-,19?,20+/m1/s1.
What are the key properties of 3-[5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 438.53 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167729130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).