4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-indazole

C24H29N3O — CID 155782550

IUPAC4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-indazole
SMILESCCOC1(c2cccc3[nH]ncc23)C2CCCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C24H29N3O/c1-2-28-24(22-12-7-13-23-21(22)14-25-26-23)19-10-6-11-20(24)17-27(16-19)15-18-8-4-3-5-9-18/h3-5,7-9,12-14,19-20H,2,6,10-11,15-17H2,1H3,(H,25,26)
InChIKeyUEJVJLUCOYZMLI-UHFFFAOYSA-N
MW375.52 g/mol
LogP4.73
Rot. Bonds5

About 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-indazole

4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-indazole (PubChem CID 155782550) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-indazole.

Molecular Properties

Compound Name4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-indazole
PubChem CID155782550
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-indazole
SMILESCCOC1(c2cccc3[nH]ncc23)C2CCCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C24H29N3O/c1-2-28-24(22-12-7-13-23-21(22)14-25-26-23)19-10-6-11-20(24)17-27(16-19)15-18-8-4-3-5-9-18/h3-5,7-9,12-14,19-20H,2,6,10-11,15-17H2,1H3,(H,25,26)
InChIKeyUEJVJLUCOYZMLI-UHFFFAOYSA-N
XLogP4.73
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole
CID 155782565
4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-benzimidazole
CID 155782582
4-(3-benzyl-9-prop-2-enyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-methyl-1H-benzimidazole
CID 155782573
3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-amine
CID 70655281
3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile
CID 139383318
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
CID 176801204
3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane
CID 69428465
(1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98110083
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022
3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile
CID 157456551
N-[1-(2-phenylethyl)piperidin-4-yl]-1H-indazol-4-amine
CID 18447335
(4aS,8aR)-2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 40562487

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-indazole?
The IUPAC name of 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-indazole (CID 155782550) is 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-indazole.
What is the SMILES notation for 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-indazole?
The canonical SMILES for 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-indazole is CCOC1(c2cccc3[nH]ncc23)C2CCCC1CN(Cc1ccccc1)C2.
What is the InChIKey of 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-indazole?
The InChIKey is UEJVJLUCOYZMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O/c1-2-28-24(22-12-7-13-23-21(22)14-25-26-23)19-10-6-11-20(24)17-27(16-19)15-18-8-4-3-5-9-18/h3-5,7-9,12-14,19-20H,2,6,10-11,15-17H2,1H3,(H,25,26).
What are the key properties of 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-indazole?
4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-indazole has a molecular weight of 375.52 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-indazole is sourced from PubChem (CID 155782550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).