1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-(4-methylphenyl)propan-1-one

C23H25N3O6S — CID 167007032

About 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-(4-methylphenyl)propan-1-one

1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-(4-methylphenyl)propan-1-one (PubChem CID 167007032) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-(4-methylphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-(4-methylphenyl)propan-1-one
• PubChem CID: 167007032
• Molecular Formula: C23H25N3O6S
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.15
• IUPAC Name: 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-(4-methylphenyl)propan-1-one
• SMILES: Cc1ccc(C(CO)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2cnc4c(c2)OCCO4)C3)cc1
• InChI: InChI=1S/C23H25N3O6S/c1-15-2-4-16(5-3-15)20(14-27)23(28)25-10-17-12-26(13-18(17)11-25)33(29,30)19-8-21-22(24-9-19)32-7-6-31-21/h2-5,8-9,20,27H,6-7,10-14H2,1H3
• InChIKey: BFNCRSBEQDVNHV-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	1.08
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 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-(4-methylphenyl)propan-1-one?

The IUPAC name of 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-(4-methylphenyl)propan-1-one (CID 167007032) is 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-(4-methylphenyl)propan-1-one.

What is the SMILES notation for 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-(4-methylphenyl)propan-1-one?

The canonical SMILES for 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-(4-methylphenyl)propan-1-one is Cc1ccc(C(CO)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2cnc4c(c2)OCCO4)C3)cc1.

What is the InChIKey of 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-(4-methylphenyl)propan-1-one?

The InChIKey is BFNCRSBEQDVNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-15-2-4-16(5-3-15)20(14-27)23(28)25-10-17-12-26(13-18(17)11-25)33(29,30)19-8-21-22(24-9-19)32-7-6-31-21/h2-5,8-9,20,27H,6-7,10-14H2,1H3.

What are the key properties of 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-(4-methylphenyl)propan-1-one?

1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-(4-methylphenyl)propan-1-one has a molecular weight of 471.54 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 167007032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).