[(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone

C20H22N4O — CID 155960637

IUPAC[(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCc1ccc(-n2cnnc2)c(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2C=C[C@@H]3CC2)c1
InChIInChI=1S/C20H22N4O/c1-13-2-7-19(24-11-21-22-12-24)16(8-13)20(25)23-9-17-14-3-4-15(6-5-14)18(17)10-23/h2-4,7-8,11-12,14-15,17-18H,5-6,9-10H2,1H3/t14-,15+,17+,18-
InChIKeyXEQKTTLGDKRLTQ-YJEJQGFLSA-N
MW334.42 g/mol
LogP2.86
Rot. Bonds2

About [(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone

[(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 155960637) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is [(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID155960637
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name[(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCc1ccc(-n2cnnc2)c(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2C=C[C@@H]3CC2)c1
InChIInChI=1S/C20H22N4O/c1-13-2-7-19(24-11-21-22-12-24)16(8-13)20(25)23-9-17-14-3-4-15(6-5-14)18(17)10-23/h2-4,7-8,11-12,14-15,17-18H,5-6,9-10H2,1H3/t14-,15+,17+,18-
InChIKeyXEQKTTLGDKRLTQ-YJEJQGFLSA-N
XLogP2.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone with MolForge

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Related Compounds

1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 154787765
(3-methoxypiperidin-1-yl)-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone
CID 136539554
(3S)-N-methyl-1-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxamide
CID 164636343
1-[4-(5-methyl-2-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
CID 56822334
(3,4-dimethylpyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 79039544
(2,5-dimethylphenyl)-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 142424231
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67116208
[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 70226915
[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone
CID 118777352
4-(2-bromo-4-methylphenyl)-1,2,4-triazole
CID 84700533
(2,5-dimethylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291160
[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 133119917

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone (CID 155960637) is [(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone is Cc1ccc(-n2cnnc2)c(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2C=C[C@@H]3CC2)c1.
What is the InChIKey of [(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is XEQKTTLGDKRLTQ-YJEJQGFLSA-N. The full InChI is InChI=1S/C20H22N4O/c1-13-2-7-19(24-11-21-22-12-24)16(8-13)20(25)23-9-17-14-3-4-15(6-5-14)18(17)10-23/h2-4,7-8,11-12,14-15,17-18H,5-6,9-10H2,1H3/t14-,15+,17+,18-.
What are the key properties of [(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone?
[(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 334.42 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 155960637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).