3-[6-[3-(1,1-dioxothietan-3-yl)-7-(pyrrolidin-1-ylmethyl)imidazo[4,5-b]pyridin-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H28N6O5S — CID 169206604

About 3-[6-[3-(1,1-dioxothietan-3-yl)-7-(pyrrolidin-1-ylmethyl)imidazo[4,5-b]pyridin-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-(1,1-dioxothietan-3-yl)-7-(pyrrolidin-1-ylmethyl)imidazo[4,5-b]pyridin-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169206604) has the molecular formula C27H28N6O5S and a molecular weight of 548.63 g/mol. Its IUPAC name is 3-[6-[3-(1,1-dioxothietan-3-yl)-7-(pyrrolidin-1-ylmethyl)imidazo[4,5-b]pyridin-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-(1,1-dioxothietan-3-yl)-7-(pyrrolidin-1-ylmethyl)imidazo[4,5-b]pyridin-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169206604
• Molecular Formula: C27H28N6O5S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.18
• IUPAC Name: 3-[6-[3-(1,1-dioxothietan-3-yl)-7-(pyrrolidin-1-ylmethyl)imidazo[4,5-b]pyridin-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(-c4cc(CN5CCCC5)c5ncn(C6CS(=O)(=O)C6)c5n4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H28N6O5S/c34-23-6-5-22(26(35)30-23)32-12-17-9-16(3-4-20(17)27(32)36)21-10-18(11-31-7-1-2-8-31)24-25(29-21)33(15-28-24)19-13-39(37,38)14-19/h3-4,9-10,15,19,22H,1-2,5-8,11-14H2,(H,30,34,35)
• InChIKey: ZPIATVKVVCHOEK-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 134.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(1,1-dioxothietan-3-yl)-7-(pyrrolidin-1-ylmethyl)imidazo[4,5-b]pyridin-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-(1,1-dioxothietan-3-yl)-7-(pyrrolidin-1-ylmethyl)imidazo[4,5-b]pyridin-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169206604) is 3-[6-[3-(1,1-dioxothietan-3-yl)-7-(pyrrolidin-1-ylmethyl)imidazo[4,5-b]pyridin-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-(1,1-dioxothietan-3-yl)-7-(pyrrolidin-1-ylmethyl)imidazo[4,5-b]pyridin-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-(1,1-dioxothietan-3-yl)-7-(pyrrolidin-1-ylmethyl)imidazo[4,5-b]pyridin-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4cc(CN5CCCC5)c5ncn(C6CS(=O)(=O)C6)c5n4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[3-(1,1-dioxothietan-3-yl)-7-(pyrrolidin-1-ylmethyl)imidazo[4,5-b]pyridin-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZPIATVKVVCHOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5S/c34-23-6-5-22(26(35)30-23)32-12-17-9-16(3-4-20(17)27(32)36)21-10-18(11-31-7-1-2-8-31)24-25(29-21)33(15-28-24)19-13-39(37,38)14-19/h3-4,9-10,15,19,22H,1-2,5-8,11-14H2,(H,30,34,35).

What are the key properties of 3-[6-[3-(1,1-dioxothietan-3-yl)-7-(pyrrolidin-1-ylmethyl)imidazo[4,5-b]pyridin-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-(1,1-dioxothietan-3-yl)-7-(pyrrolidin-1-ylmethyl)imidazo[4,5-b]pyridin-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 548.63 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-(1,1-dioxothietan-3-yl)-7-(pyrrolidin-1-ylmethyl)imidazo[4,5-b]pyridin-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169206604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).