(2S)-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]-2-hydroxy-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]ethanone

C28H32N4O7S — CID 146448108

About (2S)-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]-2-hydroxy-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]ethanone

(2S)-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]-2-hydroxy-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]ethanone (PubChem CID 146448108) has the molecular formula C28H32N4O7S and a molecular weight of 568.65 g/mol. Its IUPAC name is (2S)-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]-2-hydroxy-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]ethanone.

Molecular Properties

• Compound Name: (2S)-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]-2-hydroxy-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]ethanone
• PubChem CID: 146448108
• Molecular Formula: C28H32N4O7S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.20
• IUPAC Name: (2S)-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]-2-hydroxy-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]ethanone
• SMILES: O=C([C@@H](O)c1cccc(N2CCC3(CC2)COC3)c1)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2
• InChI: InChI=1S/C28H32N4O7S/c33-25(19-2-1-3-22(10-19)30-6-4-28(5-7-30)17-37-18-28)27(34)31-13-20-15-32(16-21(20)14-31)40(35,36)23-11-24-26(29-12-23)39-9-8-38-24/h1-3,10-12,25,33H,4-9,13-18H2/t25-/m0/s1
• InChIKey: WFXKDCIKDAFDDT-VWLOTQADSA-N
• XLogP: 1.35
• TPSA: 121.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	1.35
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 (2S)-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]-2-hydroxy-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]ethanone?

The IUPAC name of (2S)-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]-2-hydroxy-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]ethanone (CID 146448108) is (2S)-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]-2-hydroxy-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]ethanone.

What is the SMILES notation for (2S)-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]-2-hydroxy-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]ethanone?

The canonical SMILES for (2S)-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]-2-hydroxy-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]ethanone is O=C([C@@H](O)c1cccc(N2CCC3(CC2)COC3)c1)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2.

What is the InChIKey of (2S)-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]-2-hydroxy-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]ethanone?

The InChIKey is WFXKDCIKDAFDDT-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32N4O7S/c33-25(19-2-1-3-22(10-19)30-6-4-28(5-7-30)17-37-18-28)27(34)31-13-20-15-32(16-21(20)14-31)40(35,36)23-11-24-26(29-12-23)39-9-8-38-24/h1-3,10-12,25,33H,4-9,13-18H2/t25-/m0/s1.

What are the key properties of (2S)-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]-2-hydroxy-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]ethanone?

(2S)-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]-2-hydroxy-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]ethanone has a molecular weight of 568.65 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]-2-hydroxy-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]ethanone is sourced from PubChem (CID 146448108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).