2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

C25H24N4O6 — CID 26883465

About 2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (PubChem CID 26883465) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• PubChem CID: 26883465
• Molecular Formula: C25H24N4O6
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.17
• IUPAC Name: 2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• SMILES: Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21
• InChI: InChI=1S/C25H24N4O6/c1-11-3-5-14-21(12(11)2)27-24(33)25(14)20-19(15(28-25)8-18(26)30)22(31)29(23(20)32)9-13-4-6-16-17(7-13)35-10-34-16/h3-7,15,19-20,28H,8-10H2,1-2H3,(H2,26,30)(H,27,33)/t15-,19+,20-,25+/m0/s1
• InChIKey: RFEYWZJTNQNLBB-YVMWEGPTSA-N
• XLogP: 0.83
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	0.83
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 2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?

The IUPAC name of 2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (CID 26883465) is 2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide.

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

The canonical SMILES for 2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21.

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

The InChIKey is RFEYWZJTNQNLBB-YVMWEGPTSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-11-3-5-14-21(12(11)2)27-24(33)25(14)20-19(15(28-25)8-18(26)30)22(31)29(23(20)32)9-13-4-6-16-17(7-13)35-10-34-16/h3-7,15,19-20,28H,8-10H2,1-2H3,(H2,26,30)(H,27,33)/t15-,19+,20-,25+/m0/s1.

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

2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide has a molecular weight of 476.49 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is sourced from PubChem (CID 26883465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).