3-[3-oxo-6-[1-propan-2-yl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C28H31N5O3 — CID 169206296

About 3-[3-oxo-6-[1-propan-2-yl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[1-propan-2-yl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169206296) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-[3-oxo-6-[1-propan-2-yl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[1-propan-2-yl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169206296
• Molecular Formula: C28H31N5O3
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.24
• IUPAC Name: 3-[3-oxo-6-[1-propan-2-yl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)n1ccc2c(CN3CCCC3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc21
• InChI: InChI=1S/C28H31N5O3/c1-17(2)32-12-9-21-20(15-31-10-3-4-11-31)14-23(29-26(21)32)18-5-6-22-19(13-18)16-33(28(22)36)24-7-8-25(34)30-27(24)35/h5-6,9,12-14,17,24H,3-4,7-8,10-11,15-16H2,1-2H3,(H,30,34,35)
• InChIKey: FGSPGFWSCUXAGK-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-oxo-6-[1-propan-2-yl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169206296) is 3-[3-oxo-6-[1-propan-2-yl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-oxo-6-[1-propan-2-yl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)n1ccc2c(CN3CCCC3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc21.

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

The InChIKey is FGSPGFWSCUXAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-17(2)32-12-9-21-20(15-31-10-3-4-11-31)14-23(29-26(21)32)18-5-6-22-19(13-18)16-33(28(22)36)24-7-8-25(34)30-27(24)35/h5-6,9,12-14,17,24H,3-4,7-8,10-11,15-16H2,1-2H3,(H,30,34,35).

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

3-[3-oxo-6-[1-propan-2-yl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 485.59 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[1-propan-2-yl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169206296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).