[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone

C17H27N5O2 — CID 11943160

IUPAC[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)N2CCCC2)nn1
InChIInChI=1S/C17H27N5O2/c1-24-12-14-9-22(19-18-14)10-15-8-13-4-7-21(15)11-16(13)17(23)20-5-2-3-6-20/h9,13,15-16H,2-8,10-12H2,1H3/t13-,15+,16-/m0/s1
InChIKeyZUNXQACREBSBGN-IMJJTQAJSA-N
MW333.44 g/mol
LogP0.76
Rot. Bonds5

About [(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone

[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 11943160) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is [(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID11943160
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)N2CCCC2)nn1
InChIInChI=1S/C17H27N5O2/c1-24-12-14-9-22(19-18-14)10-15-8-13-4-7-21(15)11-16(13)17(23)20-5-2-3-6-20/h9,13,15-16H,2-8,10-12H2,1H3/t13-,15+,16-/m0/s1
InChIKeyZUNXQACREBSBGN-IMJJTQAJSA-N
XLogP0.76
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
CID 73148530
[6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone
CID 73149234
[(3R,4R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone
CID 11943154
6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148546
[(3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
CID 11941959
(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942185
6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148630
morpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 44715954
(3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942331
(3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716081
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 163038075
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R,6R)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 11939846

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone (CID 11943160) is [(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone is COCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)N2CCCC2)nn1.
What is the InChIKey of [(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZUNXQACREBSBGN-IMJJTQAJSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-24-12-14-9-22(19-18-14)10-15-8-13-4-7-21(15)11-16(13)17(23)20-5-2-3-6-20/h9,13,15-16H,2-8,10-12H2,1H3/t13-,15+,16-/m0/s1.
What are the key properties of [(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone?
[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 333.44 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 11943160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).