(1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane

C22H30N4O — CID 57340883

IUPAC(1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CC(n1cc(COc3ccccc3C3CCCC3)nn1)C2
InChIInChI=1S/C22H30N4O/c1-25-18-10-11-19(25)13-20(12-18)26-14-17(23-24-26)15-27-22-9-5-4-8-21(22)16-6-2-3-7-16/h4-5,8-9,14,16,18-20H,2-3,6-7,10-13,15H2,1H3/t18-,19+,20?
InChIKeyUOVRWWBWZBOEJI-YOFSQIOKSA-N
MW366.51 g/mol
LogP4.31
Rot. Bonds5

About (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane

(1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 57340883) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID57340883
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CC(n1cc(COc3ccccc3C3CCCC3)nn1)C2
InChIInChI=1S/C22H30N4O/c1-25-18-10-11-19(25)13-20(12-18)26-14-17(23-24-26)15-27-22-9-5-4-8-21(22)16-6-2-3-7-16/h4-5,8-9,14,16,18-20H,2-3,6-7,10-13,15H2,1H3/t18-,19+,20?
InChIKeyUOVRWWBWZBOEJI-YOFSQIOKSA-N
XLogP4.31
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane (CID 57340883) is (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane is CN1[C@@H]2CC[C@H]1CC(n1cc(COc3ccccc3C3CCCC3)nn1)C2.
What is the InChIKey of (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is UOVRWWBWZBOEJI-YOFSQIOKSA-N. The full InChI is InChI=1S/C22H30N4O/c1-25-18-10-11-19(25)13-20(12-18)26-14-17(23-24-26)15-27-22-9-5-4-8-21(22)16-6-2-3-7-16/h4-5,8-9,14,16,18-20H,2-3,6-7,10-13,15H2,1H3/t18-,19+,20?.
What are the key properties of (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane?
(1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 366.51 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[4-[(2-cyclopentylphenoxy)methyl]triazol-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 57340883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).