(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C25H25N3O6 — CID 98658706

About (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 98658706) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 98658706
• Molecular Formula: C25H25N3O6
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.17
• IUPAC Name: (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: Cc1cc(C)c2c(c1)[C@]1(N[C@H]([C@H](C)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2
• InChI: InChI=1S/C25H25N3O6/c1-11-6-12(2)20-15(7-11)25(24(32)26-20)19-18(21(27-25)13(3)29)22(30)28(23(19)31)9-14-4-5-16-17(8-14)34-10-33-16/h4-8,13,18-19,21,27,29H,9-10H2,1-3H3,(H,26,32)/t13-,18-,19-,21+,25+/m0/s1
• InChIKey: ZOBOOOFWKKFYKT-PMZGDVKGSA-N
• XLogP: 1.33
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 98658706) is (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

What is the SMILES notation for (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is Cc1cc(C)c2c(c1)[C@]1(N[C@H]([C@H](C)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2.

What is the InChIKey of (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is ZOBOOOFWKKFYKT-PMZGDVKGSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-11-6-12(2)20-15(7-11)25(24(32)26-20)19-18(21(27-25)13(3)29)22(30)28(23(19)31)9-14-4-5-16-17(8-14)34-10-33-16/h4-8,13,18-19,21,27,29H,9-10H2,1-3H3,(H,26,32)/t13-,18-,19-,21+,25+/m0/s1.

What are the key properties of (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 463.49 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 98658706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).