[(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

C26H27N3O4 — CID 52938801

IUPAC[(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
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4OC(=O)C(C)(C)C)no2)cc1C#N
InChIInChI=1S/C26H27N3O4/c1-15(2)31-21-11-9-16(13-17(21)14-27)24-28-23(29-33-24)20-8-6-7-19-18(20)10-12-22(19)32-25(30)26(3,4)5/h6-9,11,13,15,22H,10,12H2,1-5H3/t22-/m1/s1
InChIKeyPAHRYAIYMWUUFV-JOCHJYFZSA-N
MW445.52 g/mol
LogP5.64
Rot. Bonds5

About [(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

[(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 (PubChem CID 52938801) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID52938801
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name[(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
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4OC(=O)C(C)(C)C)no2)cc1C#N
InChIInChI=1S/C26H27N3O4/c1-15(2)31-21-11-9-16(13-17(21)14-27)24-28-23(29-33-24)20-8-6-7-19-18(20)10-12-22(19)32-25(30)26(3,4)5/h6-9,11,13,15,22H,10,12H2,1-5H3/t22-/m1/s1
InChIKeyPAHRYAIYMWUUFV-JOCHJYFZSA-N
XLogP5.64
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[4-[5-(3-cyano-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate
CID 137043215
5-[3-(1-methoxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 123835627
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
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344610
[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] formate;4-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2,2-dimethylpropane
CID 144841046
5-[3-[(1R)-1-[[(2R)-3-oxobutan-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344779
5-[3-[1-(1-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 146476680
1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 67285647
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylamino]propanoic acid
CID 123657072
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
N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-methoxyacetamide
CID 58344783

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4OC(=O)C(C)(C)C)no2)cc1C#N.
What is the InChIKey of [(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?
The InChIKey is PAHRYAIYMWUUFV-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-15(2)31-21-11-9-16(13-17(21)14-27)24-28-23(29-33-24)20-8-6-7-19-18(20)10-12-22(19)32-25(30)26(3,4)5/h6-9,11,13,15,22H,10,12H2,1-5H3/t22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 445.52 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 52938801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).