[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

C24H35N7O2 — CID 11939846

IUPAC[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
SMILESCNCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)N2CCN(c3ccccc3OC)CC2)nn1
InChIInChI=1S/C24H35N7O2/c1-25-14-19-15-31(27-26-19)16-20-13-18-7-8-30(20)17-21(18)24(32)29-11-9-28(10-12-29)22-5-3-4-6-23(22)33-2/h3-6,15,18,20-21,25H,7-14,16-17H2,1-2H3/t18-,20-,21+/m1/s1
InChIKeyLCFNXNIINFIYLK-NRSPTQNISA-N
MW453.59 g/mol
LogP1.07
Rot. Bonds7

About [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

[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 (PubChem CID 11939846) has the molecular formula C24H35N7O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID11939846
Molecular FormulaC24H35N7O2
Molecular Weight453.59 g/mol
Exact Mass453.29
IUPAC Name[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
SMILESCNCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)N2CCN(c3ccccc3OC)CC2)nn1
InChIInChI=1S/C24H35N7O2/c1-25-14-19-15-31(27-26-19)16-20-13-18-7-8-30(20)17-21(18)24(32)29-11-9-28(10-12-29)22-5-3-4-6-23(22)33-2/h3-6,15,18,20-21,25H,7-14,16-17H2,1-2H3/t18-,20-,21+/m1/s1
InChIKeyLCFNXNIINFIYLK-NRSPTQNISA-N
XLogP1.07
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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 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]-[(3S,4R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 163038075
[(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]-[(3S,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 162796232
[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]-[(3R,6R)-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 44716132
[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone
CID 11943160
(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162796159
(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941771
(3R,4R,6R)-N-cyclohexyl-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942419
[6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
CID 73148530

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CNCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)N2CCN(c3ccccc3OC)CC2)nn1.
What is the InChIKey of [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?
The InChIKey is LCFNXNIINFIYLK-NRSPTQNISA-N. The full InChI is InChI=1S/C24H35N7O2/c1-25-14-19-15-31(27-26-19)16-20-13-18-7-8-30(20)17-21(18)24(32)29-11-9-28(10-12-29)22-5-3-4-6-23(22)33-2/h3-6,15,18,20-21,25H,7-14,16-17H2,1-2H3/t18-,20-,21+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 453.59 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 11939846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).