(2R)-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-methoxy-2-(2-methyl-1,3-benzoxazol-4-yl)ethanone

C24H24N4O7S — CID 146447960

About (2R)-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-methoxy-2-(2-methyl-1,3-benzoxazol-4-yl)ethanone

(2R)-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-methoxy-2-(2-methyl-1,3-benzoxazol-4-yl)ethanone (PubChem CID 146447960) has the molecular formula C24H24N4O7S and a molecular weight of 512.54 g/mol. Its IUPAC name is (2R)-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-methoxy-2-(2-methyl-1,3-benzoxazol-4-yl)ethanone.

Molecular Properties

• Compound Name: (2R)-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-methoxy-2-(2-methyl-1,3-benzoxazol-4-yl)ethanone
• PubChem CID: 146447960
• Molecular Formula: C24H24N4O7S
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.14
• IUPAC Name: (2R)-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-methoxy-2-(2-methyl-1,3-benzoxazol-4-yl)ethanone
• SMILES: CO[C@@H](C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2)c1cccc2oc(C)nc12
• InChI: InChI=1S/C24H24N4O7S/c1-14-26-21-18(4-3-5-19(21)35-14)22(32-2)24(29)27-10-15-12-28(13-16(15)11-27)36(30,31)17-8-20-23(25-9-17)34-7-6-33-20/h3-5,8-9,22H,6-7,10-13H2,1-2H3/t22-/m1/s1
• InChIKey: JUMFMQRWAPUWRG-JOCHJYFZSA-N
• XLogP: 1.83
• TPSA: 124.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	0
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 (2R)-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-methoxy-2-(2-methyl-1,3-benzoxazol-4-yl)ethanone?

The IUPAC name of (2R)-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-methoxy-2-(2-methyl-1,3-benzoxazol-4-yl)ethanone (CID 146447960) is (2R)-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-methoxy-2-(2-methyl-1,3-benzoxazol-4-yl)ethanone.

What is the SMILES notation for (2R)-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-methoxy-2-(2-methyl-1,3-benzoxazol-4-yl)ethanone?

The canonical SMILES for (2R)-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-methoxy-2-(2-methyl-1,3-benzoxazol-4-yl)ethanone is CO[C@@H](C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2)c1cccc2oc(C)nc12.

What is the InChIKey of (2R)-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-methoxy-2-(2-methyl-1,3-benzoxazol-4-yl)ethanone?

The InChIKey is JUMFMQRWAPUWRG-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24N4O7S/c1-14-26-21-18(4-3-5-19(21)35-14)22(32-2)24(29)27-10-15-12-28(13-16(15)11-27)36(30,31)17-8-20-23(25-9-17)34-7-6-33-20/h3-5,8-9,22H,6-7,10-13H2,1-2H3/t22-/m1/s1.

What are the key properties of (2R)-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-methoxy-2-(2-methyl-1,3-benzoxazol-4-yl)ethanone?

(2R)-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-methoxy-2-(2-methyl-1,3-benzoxazol-4-yl)ethanone has a molecular weight of 512.54 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-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-methoxy-2-(2-methyl-1,3-benzoxazol-4-yl)ethanone is sourced from PubChem (CID 146447960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).