5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C26H26N4O5 — CID 145445598

IUPAC5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CC(O)CO)[C@H]43)no2)cc1C#N
InChIInChI=1S/C26H26N4O5/c1-14(2)34-22-7-6-15(8-17(22)11-27)26-28-25(29-35-26)20-5-3-4-19-21(20)9-16-10-23(33)30(24(16)19)12-18(32)13-31/h3-8,14,16,18,24,31-32H,9-10,12-13H2,1-2H3/t16-,18?,24+/m1/s1
InChIKeyLFUACILTAODJIQ-TVTNMYEMSA-N
MW474.52 g/mol
LogP2.86
Rot. Bonds7

About 5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 145445598) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID145445598
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CC(O)CO)[C@H]43)no2)cc1C#N
InChIInChI=1S/C26H26N4O5/c1-14(2)34-22-7-6-15(8-17(22)11-27)26-28-25(29-35-26)20-5-3-4-19-21(20)9-16-10-23(33)30(24(16)19)12-18(32)13-31/h3-8,14,16,18,24,31-32H,9-10,12-13H2,1-2H3/t16-,18?,24+/m1/s1
InChIKeyLFUACILTAODJIQ-TVTNMYEMSA-N
XLogP2.86
TPSA132.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[(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]acetic acid
CID 158839988
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
2-[(3aS,8bR)-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]-N,N-dimethylacetamide
CID 145445696
ethyl 2-[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]acetate
CID 138703316
5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 138703218
5-[5-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 138703229
(3aR,8bS)-5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 145445691
2-[(3aS,8bR)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]acetic acid
CID 145445665
methyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]acetate
CID 138705043
5-[3-(1-oxo-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142470713
3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid
CID 145445631
5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 138704985

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 145445598) is 5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CC(O)CO)[C@H]43)no2)cc1C#N.
What is the InChIKey of 5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is LFUACILTAODJIQ-TVTNMYEMSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-14(2)34-22-7-6-15(8-17(22)11-27)26-28-25(29-35-26)20-5-3-4-19-21(20)9-16-10-23(33)30(24(16)19)12-18(32)13-31/h3-8,14,16,18,24,31-32H,9-10,12-13H2,1-2H3/t16-,18?,24+/m1/s1.
What are the key properties of 5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 474.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 145445598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).