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-quinolin-8-ylethanone

C24H22N4O6S — CID 166631653

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]-2-hydroxy-2-quinolin-8-ylethanone

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-quinolin-8-ylethanone (PubChem CID 166631653) has the molecular formula C24H22N4O6S and a molecular weight of 494.53 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]-2-hydroxy-2-quinolin-8-ylethanone.

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]-2-hydroxy-2-quinolin-8-ylethanone
• PubChem CID: 166631653
• Molecular Formula: C24H22N4O6S
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.13
• 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]-2-hydroxy-2-quinolin-8-ylethanone
• SMILES: O=C(C(O)c1cccc2cccnc12)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2
• InChI: InChI=1S/C24H22N4O6S/c29-22(19-5-1-3-15-4-2-6-25-21(15)19)24(30)27-11-16-13-28(14-17(16)12-27)35(31,32)18-9-20-23(26-10-18)34-8-7-33-20/h1-6,9-10,22,29H,7-8,11-14H2
• InChIKey: NHAPJLUJUJSIDQ-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 122.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-2-hydroxy-2-quinolin-8-ylethanone?

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]-2-hydroxy-2-quinolin-8-ylethanone (CID 166631653) 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]-2-hydroxy-2-quinolin-8-ylethanone.

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]-2-hydroxy-2-quinolin-8-ylethanone?

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]-2-hydroxy-2-quinolin-8-ylethanone is O=C(C(O)c1cccc2cccnc12)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2.

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]-2-hydroxy-2-quinolin-8-ylethanone?

The InChIKey is NHAPJLUJUJSIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6S/c29-22(19-5-1-3-15-4-2-6-25-21(15)19)24(30)27-11-16-13-28(14-17(16)12-27)35(31,32)18-9-20-23(26-10-18)34-8-7-33-20/h1-6,9-10,22,29H,7-8,11-14H2.

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]-2-hydroxy-2-quinolin-8-ylethanone?

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-quinolin-8-ylethanone has a molecular weight of 494.53 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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]-2-hydroxy-2-quinolin-8-ylethanone is sourced from PubChem (CID 166631653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).