[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

C27H33N7O2 — CID 44716132

IUPAC[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
SMILESCOc1ccccc1N1CCN(C(=O)[C@H]2CN3CCC2C[C@@H]3Cn2cc(-c3ccccn3)nn2)CC1
InChIInChI=1S/C27H33N7O2/c1-36-26-8-3-2-7-25(26)31-12-14-32(15-13-31)27(35)22-18-33-11-9-20(22)16-21(33)17-34-19-24(29-30-34)23-6-4-5-10-28-23/h2-8,10,19-22H,9,11-18H2,1H3/t20?,21-,22+/m1/s1
InChIKeyODYKSEUOJQNSRX-PDQYLBCOSA-N
MW487.61 g/mol
LogP2.41
Rot. Bonds6

About [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

[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 (PubChem CID 44716132) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID44716132
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name[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
SMILESCOc1ccccc1N1CCN(C(=O)[C@H]2CN3CCC2C[C@@H]3Cn2cc(-c3ccccn3)nn2)CC1
InChIInChI=1S/C27H33N7O2/c1-36-26-8-3-2-7-25(26)31-12-14-32(15-13-31)27(35)22-18-33-11-9-20(22)16-21(33)17-34-19-24(29-30-34)23-6-4-5-10-28-23/h2-8,10,19-22H,9,11-18H2,1H3/t20?,21-,22+/m1/s1
InChIKeyODYKSEUOJQNSRX-PDQYLBCOSA-N
XLogP2.41
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[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
[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
[4-(2-methoxyphenyl)piperazin-1-yl]-[6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 73147246
[(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
(3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40721877
(3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40721952
[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone
CID 11943160
N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74450789
methyl 1-[(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate
CID 44716412

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccccc1N1CCN(C(=O)[C@H]2CN3CCC2C[C@@H]3Cn2cc(-c3ccccn3)nn2)CC1.
What is the InChIKey of [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?
The InChIKey is ODYKSEUOJQNSRX-PDQYLBCOSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-36-26-8-3-2-7-25(26)31-12-14-32(15-13-31)27(35)22-18-33-11-9-20(22)16-21(33)17-34-19-24(29-30-34)23-6-4-5-10-28-23/h2-8,10,19-22H,9,11-18H2,1H3/t20?,21-,22+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 487.61 g/mol, XLogP of 2.41, 6 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]-[(3R,6R)-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone is sourced from PubChem (CID 44716132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).