3-[6-[1-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C37H38ClN7O4 — CID 174301120

About 3-[6-[1-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174301120) has the molecular formula C37H38ClN7O4 and a molecular weight of 680.21 g/mol. Its IUPAC name is 3-[6-[1-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174301120
• Molecular Formula: C37H38ClN7O4
• Molecular Weight: 680.21 g/mol
• Exact Mass: 679.27
• IUPAC Name: 3-[6-[1-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1c[nH]c2ncc(-c3cccc(N4CCCN(CCN5CC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)C4=O)c3)c(Cl)c12
• InChI: InChI=1S/C37H38ClN7O4/c1-2-22-17-39-34-32(22)33(38)29(18-40-34)24-5-3-6-27(16-24)44-12-4-11-43(37(44)49)14-13-42-19-26(20-42)23-7-8-28-25(15-23)21-45(36(28)48)30-9-10-31(46)41-35(30)47/h3,5-8,15-18,26,30H,2,4,9-14,19-21H2,1H3,(H,39,40)(H,41,46,47)
• InChIKey: SEUMAPMHQOQPJX-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 121.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.21
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
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-[6-[1-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174301120) is 3-[6-[1-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1c[nH]c2ncc(-c3cccc(N4CCCN(CCN5CC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)C4=O)c3)c(Cl)c12.

What is the InChIKey of 3-[6-[1-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SEUMAPMHQOQPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClN7O4/c1-2-22-17-39-34-32(22)33(38)29(18-40-34)24-5-3-6-27(16-24)44-12-4-11-43(37(44)49)14-13-42-19-26(20-42)23-7-8-28-25(15-23)21-45(36(28)48)30-9-10-31(46)41-35(30)47/h3,5-8,15-18,26,30H,2,4,9-14,19-21H2,1H3,(H,39,40)(H,41,46,47).

What are the key properties of 3-[6-[1-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 680.21 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174301120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).