1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)propan-1-one

C25H28N6O5S — CID 166626475

About 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)propan-1-one

1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)propan-1-one (PubChem CID 166626475) has the molecular formula C25H28N6O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)propan-1-one
• PubChem CID: 166626475
• Molecular Formula: C25H28N6O5S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.18
• IUPAC Name: 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)propan-1-one
• SMILES: CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc2nc(C)nn12
• InChI: InChI=1S/C25H28N6O5S/c1-16-27-24-5-3-4-21(31(24)28-16)20(11-26-2)25(32)29-12-17-14-30(15-18(17)13-29)37(33,34)19-6-7-22-23(10-19)36-9-8-35-22/h3-7,10,20,26H,8-9,11-15H2,1-2H3
• InChIKey: VOEAKZBIXISRAB-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)propan-1-one?

The IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)propan-1-one (CID 166626475) is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)propan-1-one.

What is the SMILES notation for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)propan-1-one?

The canonical SMILES for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)propan-1-one is CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc2nc(C)nn12.

What is the InChIKey of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)propan-1-one?

The InChIKey is VOEAKZBIXISRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5S/c1-16-27-24-5-3-4-21(31(24)28-16)20(11-26-2)25(32)29-12-17-14-30(15-18(17)13-29)37(33,34)19-6-7-22-23(10-19)36-9-8-35-22/h3-7,10,20,26H,8-9,11-15H2,1-2H3.

What are the key properties of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)propan-1-one?

1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)propan-1-one has a molecular weight of 524.60 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 166626475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).