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

C22H25N3 — CID 170614297

IUPAC4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-10-azabicyclo[5.2.1]decane
SMILESc1cc(-c2ccc(C3CCC4CCC(CC3)N4)cc2)c2cc[nH]c2n1
InChIInChI=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)
InChIKeyCRRSCSLGHXULOP-UHFFFAOYSA-N
MW331.46 g/mol
LogP5.01
Rot. Bonds2

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 Name4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-10-azabicyclo[5.2.1]decane
PubChem CID170614297
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-10-azabicyclo[5.2.1]decane
SMILESc1cc(-c2ccc(C3CCC4CCC(CC3)N4)cc2)c2cc[nH]c2n1
InChIInChI=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)
InChIKeyCRRSCSLGHXULOP-UHFFFAOYSA-N
XLogP5.01
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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).