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

C24H21ClN4O6 — CID 125335352

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

2-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (PubChem CID 125335352) has the molecular formula C24H21ClN4O6 and a molecular weight of 496.91 g/mol. Its IUPAC name is 2-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-7'-methyl-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-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• PubChem CID: 125335352
• Molecular Formula: C24H21ClN4O6
• Molecular Weight: 496.91 g/mol
• Exact Mass: 496.11
• IUPAC Name: 2-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• SMILES: Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21
• InChI: InChI=1S/C24H21ClN4O6/c1-10-13(25)4-3-12-20(10)27-23(33)24(12)19-18(14(28-24)7-17(26)30)21(31)29(22(19)32)8-11-2-5-15-16(6-11)35-9-34-15/h2-6,14,18-19,28H,7-9H2,1H3,(H2,26,30)(H,27,33)/t14-,18-,19-,24-/m1/s1
• InChIKey: YNIQIZNRUKXHJG-KYKAGHOCSA-N
• XLogP: 1.17
• 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	496.91
LogP ≤ 5	1.17
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-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-7'-methyl-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-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (CID 125335352) is 2-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-7'-methyl-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-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-7'-methyl-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-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is Cc1c(Cl)ccc2c1NC(=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-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?

The InChIKey is YNIQIZNRUKXHJG-KYKAGHOCSA-N. The full InChI is InChI=1S/C24H21ClN4O6/c1-10-13(25)4-3-12-20(10)27-23(33)24(12)19-18(14(28-24)7-17(26)30)21(31)29(22(19)32)8-11-2-5-15-16(6-11)35-9-34-15/h2-6,14,18-19,28H,7-9H2,1H3,(H2,26,30)(H,27,33)/t14-,18-,19-,24-/m1/s1.

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

2-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-7'-methyl-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 496.91 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-7'-methyl-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 125335352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).