[(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

C48H50N6O6 — CID 144841046

IUPAC[(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
SMILESCC(C)(C)C.CC(C)Oc1cc(-c2nc(-c3cccc4c3CCC4)no2)ccc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4OC=O)no2)cc1C#N
InChIInChI=1S/C22H19N3O4.C21H19N3O2.C5H12/c1-13(2)28-19-8-6-14(10-15(19)11-23)22-24-21(25-29-22)18-5-3-4-17-16(18)7-9-20(17)27-12-26;1-13(2)25-19-11-15(9-10-16(19)12-22)21-23-20(24-26-21)18-8-4-6-14-5-3-7-17(14)18;1-5(2,3)4/h3-6,8,10,12-13,20H,7,9H2,1-2H3;4,6,8-11,13H,3,5,7H2,1-2H3;1-4H3/t20-;;/m1../s1
InChIKeyVDJCXCUQQWDJIP-FAVHNTAZSA-N
MW806.96 g/mol
LogP10.83
Rot. Bonds10

About [(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

[(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 (PubChem CID 144841046) has the molecular formula C48H50N6O6 and a molecular weight of 806.96 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] formate;4-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2,2-dimethylpropane.

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] formate;4-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2,2-dimethylpropane
PubChem CID144841046
Molecular FormulaC48H50N6O6
Molecular Weight806.96 g/mol
Exact Mass806.38
IUPAC Name[(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
SMILESCC(C)(C)C.CC(C)Oc1cc(-c2nc(-c3cccc4c3CCC4)no2)ccc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4OC=O)no2)cc1C#N
InChIInChI=1S/C22H19N3O4.C21H19N3O2.C5H12/c1-13(2)28-19-8-6-14(10-15(19)11-23)22-24-21(25-29-22)18-5-3-4-17-16(18)7-9-20(17)27-12-26;1-13(2)25-19-11-15(9-10-16(19)12-22)21-23-20(24-26-21)18-8-4-6-14-5-3-7-17(14)18;1-5(2,3)4/h3-6,8,10,12-13,20H,7,9H2,1-2H3;4,6,8-11,13H,3,5,7H2,1-2H3;1-4H3/t20-;;/m1../s1
InChIKeyVDJCXCUQQWDJIP-FAVHNTAZSA-N
XLogP10.83
TPSA170.18 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.96
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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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] formate;4-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2,2-dimethylpropane?
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] 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) is [(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.
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] formate;4-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2,2-dimethylpropane?
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] formate;4-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2,2-dimethylpropane is CC(C)(C)C.CC(C)Oc1cc(-c2nc(-c3cccc4c3CCC4)no2)ccc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4OC=O)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] formate;4-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2,2-dimethylpropane?
The InChIKey is VDJCXCUQQWDJIP-FAVHNTAZSA-N. The full InChI is InChI=1S/C22H19N3O4.C21H19N3O2.C5H12/c1-13(2)28-19-8-6-14(10-15(19)11-23)22-24-21(25-29-22)18-5-3-4-17-16(18)7-9-20(17)27-12-26;1-13(2)25-19-11-15(9-10-16(19)12-22)21-23-20(24-26-21)18-8-4-6-14-5-3-7-17(14)18;1-5(2,3)4/h3-6,8,10,12-13,20H,7,9H2,1-2H3;4,6,8-11,13H,3,5,7H2,1-2H3;1-4H3/t20-;;/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] formate;4-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2,2-dimethylpropane?
[(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 has a molecular weight of 806.96 g/mol, XLogP of 10.83, 10 rotatable bonds, 0 hydrogen bond donors, and 12 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] formate;4-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2,2-dimethylpropane is sourced from PubChem (CID 144841046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).