(3R,4S,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide

C26H32N6O — CID 40724354

IUPAC(3R,4S,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(Cc1ccccc1)Cc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)Nc2ccccc2)nn1
InChIInChI=1S/C26H32N6O/c1-30(15-20-8-4-2-5-9-20)16-23-17-32(29-28-23)18-24-14-21-12-13-31(24)19-25(21)26(33)27-22-10-6-3-7-11-22/h2-11,17,21,24-25H,12-16,18-19H2,1H3,(H,27,33)/t21-,24+,25-/m0/s1
InChIKeyMWJQNZUMAHMKEY-GPUOULLFSA-N
MW444.58 g/mol
LogP3.26
Rot. Bonds8

About (3R,4S,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,4S,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 40724354) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID40724354
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name(3R,4S,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(Cc1ccccc1)Cc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)Nc2ccccc2)nn1
InChIInChI=1S/C26H32N6O/c1-30(15-20-8-4-2-5-9-20)16-23-17-32(29-28-23)18-24-14-21-12-13-31(24)19-25(21)26(33)27-22-10-6-3-7-11-22/h2-11,17,21,24-25H,12-16,18-19H2,1H3,(H,27,33)/t21-,24+,25-/m0/s1
InChIKeyMWJQNZUMAHMKEY-GPUOULLFSA-N
XLogP3.26
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 40724354) is (3R,4S,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide is CN(Cc1ccccc1)Cc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)Nc2ccccc2)nn1.
What is the InChIKey of (3R,4S,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is MWJQNZUMAHMKEY-GPUOULLFSA-N. The full InChI is InChI=1S/C26H32N6O/c1-30(15-20-8-4-2-5-9-20)16-23-17-32(29-28-23)18-24-14-21-12-13-31(24)19-25(21)26(33)27-22-10-6-3-7-11-22/h2-11,17,21,24-25H,12-16,18-19H2,1H3,(H,27,33)/t21-,24+,25-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 40724354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).