4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-10-azabicyclo[5.2.1]decane

C₂₂H₂₅N₃ — CID 170614297

About 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-10-azabicyclo[5.2.1]decane

4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-10-azabicyclo[5.2.1]decane (PubChem CID 170614297) has the molecular formula C₂₂H₂₅N₃ and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-10-azabicyclo[5.2.1]decane.

Molecular Properties

• Compound Name: 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-10-azabicyclo[5.2.1]decane
• PubChem CID: 170614297
• Molecular Formula: C₂₂H₂₅N₃
• Molecular Weight: 331.46 g/mol
• Exact Mass: 331.20
• IUPAC Name: 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-10-azabicyclo[5.2.1]decane
• SMILES: c1cc(-c2ccc(C3CCC4CCC(CC3)N4)cc2)c2cc[nH]c2n1
• InChI: InChI=1S/C22H25N3/c1-3-17(20-11-13-23-22-21(20)12-14-24-22)4-2-15(1)16-5-7-18-9-10-19(25-18)8-6-16/h1-4,11-14,16,18-19,25H,5-10H2,(H,23,24)
• InChIKey: CRRSCSLGHXULOP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 40.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	331.46
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-10-azabicyclo[5.2.1]decane?

The IUPAC name of 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-10-azabicyclo[5.2.1]decane (CID 170614297) is 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-10-azabicyclo[5.2.1]decane.

What is the SMILES notation for 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-10-azabicyclo[5.2.1]decane?

The canonical SMILES for 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-10-azabicyclo[5.2.1]decane is c1cc(-c2ccc(C3CCC4CCC(CC3)N4)cc2)c2cc[nH]c2n1.

What is the InChIKey of 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-10-azabicyclo[5.2.1]decane?

The InChIKey is CRRSCSLGHXULOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3/c1-3-17(20-11-13-23-22-21(20)12-14-24-22)4-2-15(1)16-5-7-18-9-10-19(25-18)8-6-16/h1-4,11-14,16,18-19,25H,5-10H2,(H,23,24).

What are the key properties of 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-10-azabicyclo[5.2.1]decane?

4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-10-azabicyclo[5.2.1]decane has a molecular weight of 331.46 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-10-azabicyclo[5.2.1]decane is sourced from PubChem (CID 170614297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170614297 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.