1'-[(3,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione

C24H27N5O2 — CID 131669940

About 1'-[(3,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione

1'-[(3,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione (PubChem CID 131669940) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1'-[(3,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione.

Molecular Properties

• Compound Name: 1'-[(3,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
• PubChem CID: 131669940
• Molecular Formula: C24H27N5O2
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.22
• IUPAC Name: 1'-[(3,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
• SMILES: Cc1cc(C)cc(CN2CCC3(CCn4c3nn(Cc3ccccn3)c(=O)c4=O)C2)c1
• InChI: InChI=1S/C24H27N5O2/c1-17-11-18(2)13-19(12-17)14-27-9-6-24(16-27)7-10-28-21(30)22(31)29(26-23(24)28)15-20-5-3-4-8-25-20/h3-5,8,11-13H,6-7,9-10,14-16H2,1-2H3
• InChIKey: WPDYFELKWIKOSL-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 73.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[(3,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?

The IUPAC name of 1'-[(3,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione (CID 131669940) is 1'-[(3,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione.

What is the SMILES notation for 1'-[(3,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?

The canonical SMILES for 1'-[(3,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione is Cc1cc(C)cc(CN2CCC3(CCn4c3nn(Cc3ccccn3)c(=O)c4=O)C2)c1.

What is the InChIKey of 1'-[(3,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?

The InChIKey is WPDYFELKWIKOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-17-11-18(2)13-19(12-17)14-27-9-6-24(16-27)7-10-28-21(30)22(31)29(26-23(24)28)15-20-5-3-4-8-25-20/h3-5,8,11-13H,6-7,9-10,14-16H2,1-2H3.

What are the key properties of 1'-[(3,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?

1'-[(3,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione has a molecular weight of 417.51 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(3,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione is sourced from PubChem (CID 131669940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).