1'-[(3-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione

C22H25N5O2S — CID 131672490

About 1'-[(3-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione

1'-[(3-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione (PubChem CID 131672490) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1'-[(3-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione.

Molecular Properties

• Compound Name: 1'-[(3-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
• PubChem CID: 131672490
• Molecular Formula: C22H25N5O2S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.17
• IUPAC Name: 1'-[(3-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
• SMILES: Cc1cccc(CN2CCC3(CCn4c3nn(Cc3csc(C)n3)c(=O)c4=O)C2)c1
• InChI: InChI=1S/C22H25N5O2S/c1-15-4-3-5-17(10-15)11-25-8-6-22(14-25)7-9-26-19(28)20(29)27(24-21(22)26)12-18-13-30-16(2)23-18/h3-5,10,13H,6-9,11-12,14H2,1-2H3
• InChIKey: OSGGDCUMXZOMAZ-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 73.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[(3-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?

The IUPAC name of 1'-[(3-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione (CID 131672490) is 1'-[(3-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione.

What is the SMILES notation for 1'-[(3-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?

The canonical SMILES for 1'-[(3-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione is Cc1cccc(CN2CCC3(CCn4c3nn(Cc3csc(C)n3)c(=O)c4=O)C2)c1.

What is the InChIKey of 1'-[(3-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?

The InChIKey is OSGGDCUMXZOMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-15-4-3-5-17(10-15)11-25-8-6-22(14-25)7-9-26-19(28)20(29)27(24-21(22)26)12-18-13-30-16(2)23-18/h3-5,10,13H,6-9,11-12,14H2,1-2H3.

What are the key properties of 1'-[(3-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?

1'-[(3-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione has a molecular weight of 423.54 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(3-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione is sourced from PubChem (CID 131672490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).