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

C26H30ClN3O4 — CID 59591091

IUPACtert-butyl 2-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNC4CC(=O)OC(C)(C)C)no2)cc1Cl
InChIInChI=1S/C26H30ClN3O4/c1-15(2)32-22-10-9-16(13-20(22)27)25-29-24(30-34-25)19-8-6-7-18-17(19)11-12-28-21(18)14-23(31)33-26(3,4)5/h6-10,13,15,21,28H,11-12,14H2,1-5H3
InChIKeyOGXQOXLINBAUII-UHFFFAOYSA-N
MW484.00 g/mol
LogP5.76
Rot. Bonds6

About 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

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 (PubChem CID 59591091) has the molecular formula C26H30ClN3O4 and a molecular weight of 484.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 2-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
PubChem CID59591091
Molecular FormulaC26H30ClN3O4
Molecular Weight484.00 g/mol
Exact Mass483.19
IUPAC Nametert-butyl 2-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNC4CC(=O)OC(C)(C)C)no2)cc1Cl
InChIInChI=1S/C26H30ClN3O4/c1-15(2)32-22-10-9-16(13-20(22)27)25-29-24(30-34-25)19-8-6-7-18-17(19)11-12-28-21(18)14-23(31)33-26(3,4)5/h6-10,13,15,21,28H,11-12,14H2,1-5H3
InChIKeyOGXQOXLINBAUII-UHFFFAOYSA-N
XLogP5.76
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 ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

[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
tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate
CID 59536692
(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 N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 140565325
tert-butyl N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate
CID 77472225
3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 67290027
tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-hydroxyethyl)carbamate
CID 67320331
2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 67320511
2-[[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 123508758
trans-(1R,2R)-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]cyclopropane-1-carboxylic acid
CID 44548222
5-(3-chloro-4-propan-2-yloxyphenyl)-3-(1H-indol-4-yl)-1,2,4-oxadiazole
CID 141211740

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNC4CC(=O)OC(C)(C)C)no2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is OGXQOXLINBAUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4/c1-15(2)32-22-10-9-16(13-20(22)27)25-29-24(30-34-25)19-8-6-7-18-17(19)11-12-28-21(18)14-23(31)33-26(3,4)5/h6-10,13,15,21,28H,11-12,14H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 484.00 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59591091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).