1-[2-[2-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one

C23H30N4O4 — CID 110215870

About 1-[2-[2-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one

1-[2-[2-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one (PubChem CID 110215870) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[2-[2-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[2-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
• PubChem CID: 110215870
• Molecular Formula: C23H30N4O4
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.23
• IUPAC Name: 1-[2-[2-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
• SMILES: O=C1CCCN1CCOCC(=O)N1C2CCC1CC(O)(Cn1ccc3ccncc31)C2
• InChI: InChI=1S/C23H30N4O4/c28-21-2-1-8-25(21)10-11-31-15-22(29)27-18-3-4-19(27)13-23(30,12-18)16-26-9-6-17-5-7-24-14-20(17)26/h5-7,9,14,18-19,30H,1-4,8,10-13,15-16H2
• InChIKey: JFOOFPAJIGGVTJ-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-[2-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one (CID 110215870) is 1-[2-[2-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-[2-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-[2-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one is O=C1CCCN1CCOCC(=O)N1C2CCC1CC(O)(Cn1ccc3ccncc31)C2.

What is the InChIKey of 1-[2-[2-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one?

The InChIKey is JFOOFPAJIGGVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c28-21-2-1-8-25(21)10-11-31-15-22(29)27-18-3-4-19(27)13-23(30,12-18)16-26-9-6-17-5-7-24-14-20(17)26/h5-7,9,14,18-19,30H,1-4,8,10-13,15-16H2.

What are the key properties of 1-[2-[2-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one?

1-[2-[2-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one has a molecular weight of 426.52 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 110215870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).