2,6-dimethoxy-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonane

C20H27N3O2 — CID 167902055

IUPAC2,6-dimethoxy-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonane
SMILESCOC1CCC2C(OC)CCC1N2Cc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C20H27N3O2/c1-24-18-10-8-17-19(25-2)11-9-16(18)23(17)13-15-12-21-22-20(15)14-6-4-3-5-7-14/h3-7,12,16-19H,8-11,13H2,1-2H3,(H,21,22)
InChIKeyDINWYOXWHZKPHN-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.23
Rot. Bonds5

About 2,6-dimethoxy-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonane

2,6-dimethoxy-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonane (PubChem CID 167902055) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2,6-dimethoxy-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name2,6-dimethoxy-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonane
PubChem CID167902055
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name2,6-dimethoxy-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonane
SMILESCOC1CCC2C(OC)CCC1N2Cc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C20H27N3O2/c1-24-18-10-8-17-19(25-2)11-9-16(18)23(17)13-15-12-21-22-20(15)14-6-4-3-5-7-14/h3-7,12,16-19H,8-11,13H2,1-2H3,(H,21,22)
InChIKeyDINWYOXWHZKPHN-UHFFFAOYSA-N
XLogP3.23
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 2,6-dimethoxy-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonane (CID 167902055) is 2,6-dimethoxy-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 2,6-dimethoxy-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 2,6-dimethoxy-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonane is COC1CCC2C(OC)CCC1N2Cc1cn[nH]c1-c1ccccc1.
What is the InChIKey of 2,6-dimethoxy-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonane?
The InChIKey is DINWYOXWHZKPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-24-18-10-8-17-19(25-2)11-9-16(18)23(17)13-15-12-21-22-20(15)14-6-4-3-5-7-14/h3-7,12,16-19H,8-11,13H2,1-2H3,(H,21,22).
What are the key properties of 2,6-dimethoxy-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonane?
2,6-dimethoxy-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonane has a molecular weight of 341.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 167902055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).