(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

C25H22N2O4 — CID 11943656

IUPAC(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
SMILESCc1cccc(C)c1N1C(=O)[C@@H]2[C@@H](C1=O)C1(C(=O)c3ccccc3C1=O)N1CCC[C@@H]21
InChIInChI=1S/C25H22N2O4/c1-13-7-5-8-14(2)20(13)27-23(30)18-17-11-6-12-26(17)25(19(18)24(27)31)21(28)15-9-3-4-10-16(15)22(25)29/h3-5,7-10,17-19H,6,11-12H2,1-2H3/t17-,18-,19-/m0/s1
InChIKeyHIDTWYOVHLVSFS-FHWLQOOXSA-N
MW414.46 g/mol
LogP2.71
Rot. Bonds1

About (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

(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 (PubChem CID 11943656) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11943656
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name(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
SMILESCc1cccc(C)c1N1C(=O)[C@@H]2[C@@H](C1=O)C1(C(=O)c3ccccc3C1=O)N1CCC[C@@H]21
InChIInChI=1S/C25H22N2O4/c1-13-7-5-8-14(2)20(13)27-23(30)18-17-11-6-12-26(17)25(19(18)24(27)31)21(28)15-9-3-4-10-16(15)22(25)29/h3-5,7-10,17-19H,6,11-12H2,1-2H3/t17-,18-,19-/m0/s1
InChIKeyHIDTWYOVHLVSFS-FHWLQOOXSA-N
XLogP2.71
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.71
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'bS)-2'-(2,6-dimethylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51663138
(3aR,8aR,8bS)-2-(5-chloro-2-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone
CID 99639800
2-benzylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone
CID 5132495
(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
2'-(4-methylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3728398
(3S,3'aR,8'bS)-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 101361956
(3R,3'aR,8'aS,8'bS)-2'-(5-chloro-2-methylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100905396
2'-(2-bromophenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3830490
(3R,3'aR,8'aR,8'bS)-5-chloro-7-methyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93122409
(3R,3'aS,8'aR,8'bS)-5-methyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51671633
(3S,3'aR,8'aR,8'bS)-6-chloro-7-methyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41034911

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(C)c1N1C(=O)[C@@H]2[C@@H](C1=O)C1(C(=O)c3ccccc3C1=O)N1CCC[C@@H]21.
What is the InChIKey of (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?
The InChIKey is HIDTWYOVHLVSFS-FHWLQOOXSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-13-7-5-8-14(2)20(13)27-23(30)18-17-11-6-12-26(17)25(19(18)24(27)31)21(28)15-9-3-4-10-16(15)22(25)29/h3-5,7-10,17-19H,6,11-12H2,1-2H3/t17-,18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.46 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11943656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).