[4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone

C28H34N6O2 — CID 162796232

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)[C@@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(-c3ccccc3)nn2)CC1
InChIInChI=1S/C28H34N6O2/c1-36-27-10-6-5-9-26(27)31-13-15-32(16-14-31)28(35)24-19-33-12-11-22(24)17-23(33)18-34-20-25(29-30-34)21-7-3-2-4-8-21/h2-10,20,22-24H,11-19H2,1H3/t22-,23+,24+/m0/s1
InChIKeyMDPFLDXRKMNHIR-RBZQAINGSA-N
MW486.62 g/mol
LogP3.01
Rot. Bonds6

About [4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone

[4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone (PubChem CID 162796232) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
PubChem CID162796232
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)[C@@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(-c3ccccc3)nn2)CC1
InChIInChI=1S/C28H34N6O2/c1-36-27-10-6-5-9-26(27)31-13-15-32(16-14-31)28(35)24-19-33-12-11-22(24)17-23(33)18-34-20-25(29-30-34)21-7-3-2-4-8-21/h2-10,20,22-24H,11-19H2,1H3/t22-,23+,24+/m0/s1
InChIKeyMDPFLDXRKMNHIR-RBZQAINGSA-N
XLogP3.01
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4S,6R)-6-[(4-phenyltriazol-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]-[(3R,6R)-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 44716132
[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,4R,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 25388825
(3R,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 25388827
(3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716207
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
N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74450789

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone?
The IUPAC name of [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) is [4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4S,6R)-6-[(4-phenyltriazol-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,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4S,6R)-6-[(4-phenyltriazol-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(-c3ccccc3)nn2)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone?
The InChIKey is MDPFLDXRKMNHIR-RBZQAINGSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-36-27-10-6-5-9-26(27)31-13-15-32(16-14-31)28(35)24-19-33-12-11-22(24)17-23(33)18-34-20-25(29-30-34)21-7-3-2-4-8-21/h2-10,20,22-24H,11-19H2,1H3/t22-,23+,24+/m0/s1.
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone has a molecular weight of 486.62 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone is sourced from PubChem (CID 162796232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).