[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol

C26H28N4O5S — CID 146446322

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol

[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol (PubChem CID 146446322) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol.

Molecular Properties

• Compound Name: [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol
• PubChem CID: 146446322
• Molecular Formula: C26H28N4O5S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.18
• IUPAC Name: [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol
• SMILES: O=S(=O)(c1ccc2c(c1)OCCO2)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)cc2C1
• InChI: InChI=1S/C26H28N4O5S/c31-26(18-2-1-3-21(12-18)29-8-6-27-7-9-29)23-13-19-16-30(17-20(19)15-28-23)36(32,33)22-4-5-24-25(14-22)35-11-10-34-24/h1-5,12-15,26-27,31H,6-11,16-17H2
• InChIKey: MOMVRGTZHBPTOP-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 104.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol?

The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol (CID 146446322) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol.

What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol?

The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol is O=S(=O)(c1ccc2c(c1)OCCO2)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)cc2C1.

What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol?

The InChIKey is MOMVRGTZHBPTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S/c31-26(18-2-1-3-21(12-18)29-8-6-27-7-9-29)23-13-19-16-30(17-20(19)15-28-23)36(32,33)22-4-5-24-25(14-22)35-11-10-34-24/h1-5,12-15,26-27,31H,6-11,16-17H2.

What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol?

[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol has a molecular weight of 508.60 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol is sourced from PubChem (CID 146446322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).