(3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione

C28H25N3O3 — CID 6354387

IUPAC(3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
SMILESCCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]1[C@H]1CCCN12
InChIInChI=1S/C28H25N3O3/c1-2-29-21-13-6-5-12-19(21)28(27(29)34)24-23(22-15-8-16-30(22)28)25(32)31(26(24)33)20-14-7-10-17-9-3-4-11-18(17)20/h3-7,9-14,22-24H,2,8,15-16H2,1H3/t22-,23+,24+,28+/m1/s1
InChIKeyPEGRHPCEDBXBQM-DELVEFKNSA-N
MW451.53 g/mol
LogP3.69
Rot. Bonds2

About (3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione

(3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione (PubChem CID 6354387) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is (3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione.

Molecular Properties

Compound Name(3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
PubChem CID6354387
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name(3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
SMILESCCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]1[C@H]1CCCN12
InChIInChI=1S/C28H25N3O3/c1-2-29-21-13-6-5-12-19(21)28(27(29)34)24-23(22-15-8-16-30(22)28)25(32)31(26(24)33)20-14-7-10-17-9-3-4-11-18(17)20/h3-7,9-14,22-24H,2,8,15-16H2,1H3/t22-,23+,24+,28+/m1/s1
InChIKeyPEGRHPCEDBXBQM-DELVEFKNSA-N
XLogP3.69
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,4R,8aR,8bS)-1'-ethyl-2-(2-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 98195779
(3aR,4R,8aR,8bR)-2-(3-bromophenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 6357940
(3aS,4R,8aR,8bS)-1'-ethyl-2-(4-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 41035053
(3aR,4R,8aS,8bS)-1'-ethyl-2-(4-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 26897180
(3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 41020595
(3aR,4R,8aS,8bR)-1'-ethyl-2-(2-methyl-5-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 124816221
(3aS,4R,8aR,8bS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 98450560
(3aS,4S,8aR,8bS)-1'-ethyl-2-(5-methoxy-2-methyl-4-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 93115567
(3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 7353048
(3aR,4R,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 7353045
(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
(3aR,4R,8aR,8bR)-2-(3-chlorophenyl)-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 26314582

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione?
The IUPAC name of (3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione (CID 6354387) is (3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione.
What is the SMILES notation for (3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione?
The canonical SMILES for (3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione is CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]1[C@H]1CCCN12.
What is the InChIKey of (3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione?
The InChIKey is PEGRHPCEDBXBQM-DELVEFKNSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-2-29-21-13-6-5-12-19(21)28(27(29)34)24-23(22-15-8-16-30(22)28)25(32)31(26(24)33)20-14-7-10-17-9-3-4-11-18(17)20/h3-7,9-14,22-24H,2,8,15-16H2,1H3/t22-,23+,24+,28+/m1/s1.
What are the key properties of (3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione?
(3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione has a molecular weight of 451.53 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione is sourced from PubChem (CID 6354387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).