3-[6-[1-cyclopropyl-4-[(3-hydroxyazetidin-1-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H27N5O4 — CID 169206435

About 3-[6-[1-cyclopropyl-4-[(3-hydroxyazetidin-1-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-cyclopropyl-4-[(3-hydroxyazetidin-1-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169206435) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 3-[6-[1-cyclopropyl-4-[(3-hydroxyazetidin-1-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-cyclopropyl-4-[(3-hydroxyazetidin-1-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169206435
• Molecular Formula: C27H27N5O4
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.21
• IUPAC Name: 3-[6-[1-cyclopropyl-4-[(3-hydroxyazetidin-1-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(-c4cc(CN5CC(O)C5)c5ccn(C6CC6)c5n4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H27N5O4/c33-19-13-30(14-19)11-17-10-22(28-25-20(17)7-8-31(25)18-2-3-18)15-1-4-21-16(9-15)12-32(27(21)36)23-5-6-24(34)29-26(23)35/h1,4,7-10,18-19,23,33H,2-3,5-6,11-14H2,(H,29,34,35)
• InChIKey: HUVPKQNPEWALKT-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-[1-cyclopropyl-4-[(3-hydroxyazetidin-1-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169206435) is 3-[6-[1-cyclopropyl-4-[(3-hydroxyazetidin-1-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[1-cyclopropyl-4-[(3-hydroxyazetidin-1-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4cc(CN5CC(O)C5)c5ccn(C6CC6)c5n4)ccc3C2=O)C(=O)N1.

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

The InChIKey is HUVPKQNPEWALKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c33-19-13-30(14-19)11-17-10-22(28-25-20(17)7-8-31(25)18-2-3-18)15-1-4-21-16(9-15)12-32(27(21)36)23-5-6-24(34)29-26(23)35/h1,4,7-10,18-19,23,33H,2-3,5-6,11-14H2,(H,29,34,35).

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

3-[6-[1-cyclopropyl-4-[(3-hydroxyazetidin-1-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 485.54 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-cyclopropyl-4-[(3-hydroxyazetidin-1-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169206435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).