(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone

C26H29N3O6S — CID 146448173

About (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone

(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone (PubChem CID 146448173) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone.

Molecular Properties

• Compound Name: (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone
• PubChem CID: 146448173
• Molecular Formula: C26H29N3O6S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.18
• IUPAC Name: (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone
• SMILES: CN1CCc2c(cccc2[C@H](O)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4c(c2)OCCO4)C3)C1
• InChI: InChI=1S/C26H29N3O6S/c1-27-8-7-21-17(12-27)3-2-4-22(21)25(30)26(31)28-13-18-15-29(16-19(18)14-28)36(32,33)20-5-6-23-24(11-20)35-10-9-34-23/h2-6,11,25,30H,7-10,12-16H2,1H3/t25-/m0/s1
• InChIKey: UKNNNQFRMBGHPT-VWLOTQADSA-N
• XLogP: 1.32
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone?

The IUPAC name of (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone (CID 146448173) is (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone.

What is the SMILES notation for (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone?

The canonical SMILES for (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone is CN1CCc2c(cccc2[C@H](O)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4c(c2)OCCO4)C3)C1.

What is the InChIKey of (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone?

The InChIKey is UKNNNQFRMBGHPT-VWLOTQADSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-27-8-7-21-17(12-27)3-2-4-22(21)25(30)26(31)28-13-18-15-29(16-19(18)14-28)36(32,33)20-5-6-23-24(11-20)35-10-9-34-23/h2-6,11,25,30H,7-10,12-16H2,1H3/t25-/m0/s1.

What are the key properties of (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone?

(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone has a molecular weight of 511.60 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone is sourced from PubChem (CID 146448173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).