[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

C29H36N6O3 — CID 163038075

IUPAC[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
SMILESCOc1ccccc1N1CCN(C(=O)[C@@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(COc3ccccc3)nn2)CC1
InChIInChI=1S/C29H36N6O3/c1-37-28-10-6-5-9-27(28)32-13-15-33(16-14-32)29(36)26-20-34-12-11-22(26)17-24(34)19-35-18-23(30-31-35)21-38-25-7-3-2-4-8-25/h2-10,18,22,24,26H,11-17,19-21H2,1H3/t22-,24-,26-/m1/s1
InChIKeyFOVGBARQEPYSKB-QIGHUWCUSA-N
MW516.65 g/mol
LogP2.92
Rot. Bonds8

About [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

[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 (PubChem CID 163038075) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163038075
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name[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
SMILESCOc1ccccc1N1CCN(C(=O)[C@@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(COc3ccccc3)nn2)CC1
InChIInChI=1S/C29H36N6O3/c1-37-28-10-6-5-9-27(28)32-13-15-33(16-14-32)29(36)26-20-34-12-11-22(26)17-24(34)19-35-18-23(30-31-35)21-38-25-7-3-2-4-8-25/h2-10,18,22,24,26H,11-17,19-21H2,1H3/t22-,24-,26-/m1/s1
InChIKeyFOVGBARQEPYSKB-QIGHUWCUSA-N
XLogP2.92
TPSA75.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[4-(2-methoxyphenyl)piperazin-1-yl]-[6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 73147246
[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
[4-(2-methoxyphenyl)piperazin-1-yl]-[6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 73147256
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 11939866
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 162796232
[(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 11939826
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,6R)-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 44716132
morpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 44715954
(3S,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162885826
[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone
CID 11943160
(3R,6R)-N-cyclohexyl-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716108
(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716189

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccccc1N1CCN(C(=O)[C@@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(COc3ccccc3)nn2)CC1.
What is the InChIKey of [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?
The InChIKey is FOVGBARQEPYSKB-QIGHUWCUSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-37-28-10-6-5-9-27(28)32-13-15-33(16-14-32)29(36)26-20-34-12-11-22(26)17-24(34)19-35-18-23(30-31-35)21-38-25-7-3-2-4-8-25/h2-10,18,22,24,26H,11-17,19-21H2,1H3/t22-,24-,26-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 516.65 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163038075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).