2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

C20H27N5O — CID 11906024

IUPAC2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCc1ccc(-c2nnn(CC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)n2)cc1
InChIInChI=1S/C20H27N5O/c1-14-5-7-15(8-6-14)18-21-23-25(22-18)11-17(26)24-13-20(4)10-16(24)9-19(2,3)12-20/h5-8,16H,9-13H2,1-4H3/t16-,20-/m0/s1
InChIKeyKAFYLMXRPSXKKK-JXFKEZNVSA-N
MW353.47 g/mol
LogP3.08
Rot. Bonds3

About 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 11906024) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID11906024
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCc1ccc(-c2nnn(CC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)n2)cc1
InChIInChI=1S/C20H27N5O/c1-14-5-7-15(8-6-14)18-21-23-25(22-18)11-17(26)24-13-20(4)10-16(24)9-19(2,3)12-20/h5-8,16H,9-13H2,1-4H3/t16-,20-/m0/s1
InChIKeyKAFYLMXRPSXKKK-JXFKEZNVSA-N
XLogP3.08
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone with MolForge

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Related Compounds

2-[4-(4-methylphenoxy)phenoxy]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 11915299
2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 4113428
1-(2,3-dimethylpiperazin-1-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 120572612
(2R)-1-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119370606
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 40727707
2-[5-(4-methylphenyl)tetrazol-2-yl]acetic acid
CID 701825
(3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683366
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 8851106
1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
CID 98511634
1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 46979749
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-hydroxybenzoate
CID 2369744
[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 118764654

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (CID 11906024) is 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is Cc1ccc(-c2nnn(CC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)n2)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is KAFYLMXRPSXKKK-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H27N5O/c1-14-5-7-15(8-6-14)18-21-23-25(22-18)11-17(26)24-13-20(4)10-16(24)9-19(2,3)12-20/h5-8,16H,9-13H2,1-4H3/t16-,20-/m0/s1.
What are the key properties of 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 353.47 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 11906024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).