3-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C26H29N5O4S — CID 169206400

About 3-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 169206400) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 3-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169206400
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: 3-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1ccc2c(CN3CCS(=O)(=O)CC3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4)nc21
• InChI: InChI=1S/C26H29N5O4S/c1-29-7-6-21-20(14-30-8-10-36(34,35)11-9-30)13-22(27-25(21)29)17-2-3-18-15-31(16-19(18)12-17)23-4-5-24(32)28-26(23)33/h2-3,6-7,12-13,23H,4-5,8-11,14-16H2,1H3,(H,28,32,33)
• InChIKey: PSXYCNONXNGTMI-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 169206400) is 3-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is Cn1ccc2c(CN3CCS(=O)(=O)CC3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4)nc21.

What is the InChIKey of 3-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PSXYCNONXNGTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-29-7-6-21-20(14-30-8-10-36(34,35)11-9-30)13-22(27-25(21)29)17-2-3-18-15-31(16-19(18)12-17)23-4-5-24(32)28-26(23)33/h2-3,6-7,12-13,23H,4-5,8-11,14-16H2,1H3,(H,28,32,33).

What are the key properties of 3-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 507.62 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169206400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).