[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C28H34N4O2 — CID 38143818

IUPAC[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC(C)(C)c1ccc(-c2noc(CN3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)cc1
InChIInChI=1S/C28H34N4O2/c1-28(2,3)24-10-8-21(9-11-24)26-29-25(34-30-26)19-31-15-12-22(13-16-31)27(33)32-17-14-20-6-4-5-7-23(20)18-32/h4-11,22H,12-19H2,1-3H3
InChIKeyUJSOMFQBQXKHPN-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.83
Rot. Bonds4

About [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 38143818) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID38143818
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC(C)(C)c1ccc(-c2noc(CN3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)cc1
InChIInChI=1S/C28H34N4O2/c1-28(2,3)24-10-8-21(9-11-24)26-29-25(34-30-26)19-31-15-12-22(13-16-31)27(33)32-17-14-20-6-4-5-7-23(20)18-32/h4-11,22H,12-19H2,1-3H3
InChIKeyUJSOMFQBQXKHPN-UHFFFAOYSA-N
XLogP4.83
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38139731
[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 38143577
[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 38144086
N-benzyl-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38143586
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethylphenyl)piperidine-4-carboxamide
CID 38143669
1-[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 43927052
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 38147769
2,3-dihydroindol-1-yl-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38152302
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 30664934
[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 38148884
[1-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541317
ethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 38114906

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 38143818) is [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC(C)(C)c1ccc(-c2noc(CN3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)cc1.
What is the InChIKey of [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is UJSOMFQBQXKHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-28(2,3)24-10-8-21(9-11-24)26-29-25(34-30-26)19-31-15-12-22(13-16-31)27(33)32-17-14-20-6-4-5-7-23(20)18-32/h4-11,22H,12-19H2,1-3H3.
What are the key properties of [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 458.61 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 38143818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).