3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid

C26H24N4O5 — CID 145445673

IUPAC3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCC(=O)O)[C@H]43)no2)cc1C#N
InChIInChI=1S/C26H24N4O5/c1-14(2)34-21-7-6-15(10-17(21)13-27)26-28-25(29-35-26)19-5-3-4-18-20(19)11-16-12-22(31)30(24(16)18)9-8-23(32)33/h3-7,10,14,16,24H,8-9,11-12H2,1-2H3,(H,32,33)/t16-,24+/m1/s1
InChIKeyHTDRTIUELNXEHR-GYCJOSAFSA-N
MW472.50 g/mol
LogP3.98
Rot. Bonds7

About 3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid

3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid (PubChem CID 145445673) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid
PubChem CID145445673
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCC(=O)O)[C@H]43)no2)cc1C#N
InChIInChI=1S/C26H24N4O5/c1-14(2)34-21-7-6-15(10-17(21)13-27)26-28-25(29-35-26)19-5-3-4-18-20(19)11-16-12-22(31)30(24(16)18)9-8-23(32)33/h3-7,10,14,16,24H,8-9,11-12H2,1-2H3,(H,32,33)/t16-,24+/m1/s1
InChIKeyHTDRTIUELNXEHR-GYCJOSAFSA-N
XLogP3.98
TPSA129.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid (CID 145445673) is 3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCC(=O)O)[C@H]43)no2)cc1C#N.
What is the InChIKey of 3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid?
The InChIKey is HTDRTIUELNXEHR-GYCJOSAFSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-14(2)34-21-7-6-15(10-17(21)13-27)26-28-25(29-35-26)19-5-3-4-18-20(19)11-16-12-22(31)30(24(16)18)9-8-23(32)33/h3-7,10,14,16,24H,8-9,11-12H2,1-2H3,(H,32,33)/t16-,24+/m1/s1.
What are the key properties of 3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid?
3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid has a molecular weight of 472.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 145445673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).