3-[2-(8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]-5-ethoxy-1H-indazole

C21H24N4O — CID 123204578

IUPAC3-[2-(8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]-5-ethoxy-1H-indazole
SMILESCCOc1ccc2[nH]nc(-c3ccnc(N4C5CCCC4CC5)c3)c2c1
InChIInChI=1S/C21H24N4O/c1-2-26-17-8-9-19-18(13-17)21(24-23-19)14-10-11-22-20(12-14)25-15-4-3-5-16(25)7-6-15/h8-13,15-16H,2-7H2,1H3,(H,23,24)
InChIKeyMDBQMFFFVDGCEJ-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.54
Rot. Bonds4

About 3-[2-(8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]-5-ethoxy-1H-indazole

3-[2-(8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]-5-ethoxy-1H-indazole (PubChem CID 123204578) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[2-(8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]-5-ethoxy-1H-indazole.

Molecular Properties

Compound Name3-[2-(8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]-5-ethoxy-1H-indazole
PubChem CID123204578
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name3-[2-(8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]-5-ethoxy-1H-indazole
SMILESCCOc1ccc2[nH]nc(-c3ccnc(N4C5CCCC4CC5)c3)c2c1
InChIInChI=1S/C21H24N4O/c1-2-26-17-8-9-19-18(13-17)21(24-23-19)14-10-11-22-20(12-14)25-15-4-3-5-16(25)7-6-15/h8-13,15-16H,2-7H2,1H3,(H,23,24)
InChIKeyMDBQMFFFVDGCEJ-UHFFFAOYSA-N
XLogP4.54
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]-5-ethoxy-1H-indazole?
The IUPAC name of 3-[2-(8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]-5-ethoxy-1H-indazole (CID 123204578) is 3-[2-(8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]-5-ethoxy-1H-indazole.
What is the SMILES notation for 3-[2-(8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]-5-ethoxy-1H-indazole?
The canonical SMILES for 3-[2-(8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]-5-ethoxy-1H-indazole is CCOc1ccc2[nH]nc(-c3ccnc(N4C5CCCC4CC5)c3)c2c1.
What is the InChIKey of 3-[2-(8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]-5-ethoxy-1H-indazole?
The InChIKey is MDBQMFFFVDGCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-2-26-17-8-9-19-18(13-17)21(24-23-19)14-10-11-22-20(12-14)25-15-4-3-5-16(25)7-6-15/h8-13,15-16H,2-7H2,1H3,(H,23,24).
What are the key properties of 3-[2-(8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]-5-ethoxy-1H-indazole?
3-[2-(8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]-5-ethoxy-1H-indazole has a molecular weight of 348.45 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]-5-ethoxy-1H-indazole is sourced from PubChem (CID 123204578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).