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

C25H24N4O4 — CID 145445665

IUPAC2-[(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
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@H]3CCN(CC(=O)O)[C@@H]43)no2)cc1C#N
InChIInChI=1S/C25H24N4O4/c1-14(2)32-21-7-6-16(10-17(21)12-26)25-27-24(28-33-25)19-5-3-4-18-20(19)11-15-8-9-29(23(15)18)13-22(30)31/h3-7,10,14-15,23H,8-9,11,13H2,1-2H3,(H,30,31)/t15-,23-/m1/s1
InChIKeyHAMGSRSCJXFDPN-IQMFZBJNSA-N
MW444.49 g/mol
LogP4.07
Rot. Bonds6

About 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

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 (PubChem CID 145445665) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID145445665
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name2-[(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
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@H]3CCN(CC(=O)O)[C@@H]43)no2)cc1C#N
InChIInChI=1S/C25H24N4O4/c1-14(2)32-21-7-6-16(10-17(21)12-26)25-27-24(28-33-25)19-5-3-4-18-20(19)11-15-8-9-29(23(15)18)13-22(30)31/h3-7,10,14-15,23H,8-9,11,13H2,1-2H3,(H,30,31)/t15-,23-/m1/s1
InChIKeyHAMGSRSCJXFDPN-IQMFZBJNSA-N
XLogP4.07
TPSA112.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[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
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-[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
2-[5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]ethanol
CID 145445642
2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;hydrochloride
CID 68500104
2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetic acid
CID 67198246
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@H]3CCN(CC(=O)O)[C@@H]43)no2)cc1C#N.
What is the InChIKey of 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?
The InChIKey is HAMGSRSCJXFDPN-IQMFZBJNSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-14(2)32-21-7-6-16(10-17(21)12-26)25-27-24(28-33-25)19-5-3-4-18-20(19)11-15-8-9-29(23(15)18)13-22(30)31/h3-7,10,14-15,23H,8-9,11,13H2,1-2H3,(H,30,31)/t15-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 444.49 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145445665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).