[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate

C26H30ClN3O4 — CID 91086408

IUPAC[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNC4OC(=O)CC(C)(C)C)no2)cc1Cl
InChIInChI=1S/C26H30ClN3O4/c1-15(2)32-21-10-9-16(13-20(21)27)24-29-23(30-34-24)18-7-6-8-19-17(18)11-12-28-25(19)33-22(31)14-26(3,4)5/h6-10,13,15,25,28H,11-12,14H2,1-5H3
InChIKeyFBSUVPHLJBQQNG-UHFFFAOYSA-N
MW484.00 g/mol
LogP5.97
Rot. Bonds6

About [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate

[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate (PubChem CID 91086408) has the molecular formula C26H30ClN3O4 and a molecular weight of 484.00 g/mol. Its IUPAC name is [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate
PubChem CID91086408
Molecular FormulaC26H30ClN3O4
Molecular Weight484.00 g/mol
Exact Mass483.19
IUPAC Name[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNC4OC(=O)CC(C)(C)C)no2)cc1Cl
InChIInChI=1S/C26H30ClN3O4/c1-15(2)32-21-10-9-16(13-20(21)27)24-29-23(30-34-24)18-7-6-8-19-17(18)11-12-28-25(19)33-22(31)14-26(3,4)5/h6-10,13,15,25,28H,11-12,14H2,1-5H3
InChIKeyFBSUVPHLJBQQNG-UHFFFAOYSA-N
XLogP5.97
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate with MolForge

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Related Compounds

tert-butyl 2-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
CID 59591091
(2,2,2-trifluoroacetyl) 4-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butaneperoxoate
CID 140557356
3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid
CID 58222449
tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate
CID 59536692
[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate
CID 52938801
2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]acetic acid
CID 68500823
3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 67290027
5-(3-chloro-4-propan-2-yloxyphenyl)-3-(1H-indol-4-yl)-1,2,4-oxadiazole
CID 141211740
methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate
CID 67025312
5-[3-[1-[[2-(dimethylamino)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzamide
CID 76768306
5-[3-[(1R)-1-tert-butyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 172770735
5-[3-[(1S)-1-tert-butyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 159699341

Frequently Asked Questions

What is the IUPAC name of [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate?
The IUPAC name of [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate (CID 91086408) is [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNC4OC(=O)CC(C)(C)C)no2)cc1Cl.
What is the InChIKey of [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate?
The InChIKey is FBSUVPHLJBQQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4/c1-15(2)32-21-10-9-16(13-20(21)27)24-29-23(30-34-24)18-7-6-8-19-17(18)11-12-28-25(19)33-22(31)14-26(3,4)5/h6-10,13,15,25,28H,11-12,14H2,1-5H3.
What are the key properties of [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate?
[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate has a molecular weight of 484.00 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 91086408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).