(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

C24H19ClN2O4 — CID 99639800

IUPAC(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
SMILESCc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O
InChIInChI=1S/C24H19ClN2O4/c1-12-8-9-13(25)11-17(12)27-22(30)18-16-7-4-10-26(16)24(19(18)23(27)31)20(28)14-5-2-3-6-15(14)21(24)29/h2-3,5-6,8-9,11,16,18-19H,4,7,10H2,1H3/t16-,18-,19+/m1/s1
InChIKeyZMLUUFDKEQZESE-QRQLOZEOSA-N
MW434.88 g/mol
LogP3.05
Rot. Bonds1

About (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

(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 (PubChem CID 99639800) has the molecular formula C24H19ClN2O4 and a molecular weight of 434.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99639800
Molecular FormulaC24H19ClN2O4
Molecular Weight434.88 g/mol
Exact Mass434.10
IUPAC Name(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
SMILESCc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O
InChIInChI=1S/C24H19ClN2O4/c1-12-8-9-13(25)11-17(12)27-22(30)18-16-7-4-10-26(16)24(19(18)23(27)31)20(28)14-5-2-3-6-15(14)21(24)29/h2-3,5-6,8-9,11,16,18-19H,4,7,10H2,1H3/t16-,18-,19+/m1/s1
InChIKeyZMLUUFDKEQZESE-QRQLOZEOSA-N
XLogP3.05
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 53.05
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

(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
(3R,3'aR,8'aS,8'bS)-5-chloro-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 100905506
(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
(3S,3'aR,8'aR,8'bS)-6-chloro-2'-(5-chloro-2-methylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 92967875
(3R,3'aS,8'aR,8'bS)-2'-(2,5-dichlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 92507258
(3R,3'aR,8'aS,8'bR)-2'-(2,4-dichlorophenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124827721
(3R,3'aR,8'aR,8'bS)-2'-(2,4-dichlorophenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41033692
(3R,3'aR,8'aR,8'bS)-6-chloro-2'-(2,5-dichlorophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98195648
(3R,3'aR,8'aS,8'bS)-2'-(2,4-dichlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 2032291
(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
(3R,3'aR,8'aR,8'bR)-5-chloro-2'-(2,5-dichlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6357868

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is ZMLUUFDKEQZESE-QRQLOZEOSA-N. The full InChI is InChI=1S/C24H19ClN2O4/c1-12-8-9-13(25)11-17(12)27-22(30)18-16-7-4-10-26(16)24(19(18)23(27)31)20(28)14-5-2-3-6-15(14)21(24)29/h2-3,5-6,8-9,11,16,18-19H,4,7,10H2,1H3/t16-,18-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.88 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99639800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).