2-benzylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone

C24H20N2O4 — CID 5132495

IUPAC2-benzylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone
SMILESO=C1C2C3CCCN3C3(C(=O)c4ccccc4C3=O)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H20N2O4/c27-20-15-9-4-5-10-16(15)21(28)24(20)19-18(17-11-6-12-26(17)24)22(29)25(23(19)30)13-14-7-2-1-3-8-14/h1-5,7-10,17-19H,6,11-13H2
InChIKeyHEHFOPZHMIPVSA-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.08
Rot. Bonds2

About 2-benzylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone

2-benzylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone (PubChem CID 5132495) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-benzylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone.

Molecular Properties

Compound Name2-benzylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone
PubChem CID5132495
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name2-benzylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone
SMILESO=C1C2C3CCCN3C3(C(=O)c4ccccc4C3=O)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H20N2O4/c27-20-15-9-4-5-10-16(15)21(28)24(20)19-18(17-11-6-12-26(17)24)22(29)25(23(19)30)13-14-7-2-1-3-8-14/h1-5,7-10,17-19H,6,11-13H2
InChIKeyHEHFOPZHMIPVSA-UHFFFAOYSA-N
XLogP2.08
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S,3'aR,8'aR,8'bR)-2'-benzylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6554127
(3R,3'aR,8'aR,8'bR)-2'-benzyl-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98776372
(3aR,8aS,8bR)-2-(2,6-dimethylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone
CID 11943656
(3aS,4S,8aS,8bS)-1'-benzyl-2-(4-chlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 124771144
(3R,3'aR,8'aR,8'bS)-2'-butylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51555378
(3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 98076307
(1R,2S,6R,7R,8S,10R)-4-benzyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99720507
(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99173411
(1R,2S,3S,7R,8R,9S,10R,14S)-5,12-dibenzyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124717285
(1R,3aS,6aS)-5-benzyl-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27778667
(3aR,8aS,8bR)-2-(2-methoxy-5-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone
CID 26917042
(3aR,8aR,8bS)-2-(2-methoxy-5-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone
CID 98511289

Frequently Asked Questions

What is the IUPAC name of 2-benzylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone?
The IUPAC name of 2-benzylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone (CID 5132495) is 2-benzylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone.
What is the SMILES notation for 2-benzylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone?
The canonical SMILES for 2-benzylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone is O=C1C2C3CCCN3C3(C(=O)c4ccccc4C3=O)C2C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone?
The InChIKey is HEHFOPZHMIPVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c27-20-15-9-4-5-10-16(15)21(28)24(20)19-18(17-11-6-12-26(17)24)22(29)25(23(19)30)13-14-7-2-1-3-8-14/h1-5,7-10,17-19H,6,11-13H2.
What are the key properties of 2-benzylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone?
2-benzylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone has a molecular weight of 400.43 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone is sourced from PubChem (CID 5132495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).