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

C25H26N4O4 — CID 123657072

IUPAC2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylamino]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4CNC(C)C(=O)O)no2)cc1C#N
InChIInChI=1S/C25H26N4O4/c1-14(2)32-22-10-8-16(11-18(22)12-26)24-28-23(29-33-24)21-6-4-5-19-17(7-9-20(19)21)13-27-15(3)25(30)31/h4-6,8,10-11,14-15,17,27H,7,9,13H2,1-3H3,(H,30,31)
InChIKeyXZMUHTHEKPPOOQ-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.15
Rot. Bonds8

About 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

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 (PubChem CID 123657072) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylamino]propanoic acid
PubChem CID123657072
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylamino]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4CNC(C)C(=O)O)no2)cc1C#N
InChIInChI=1S/C25H26N4O4/c1-14(2)32-22-10-8-16(11-18(22)12-26)24-28-23(29-33-24)21-6-4-5-19-17(7-9-20(19)21)13-27-15(3)25(30)31/h4-6,8,10-11,14-15,17,27H,7,9,13H2,1-3H3,(H,30,31)
InChIKeyXZMUHTHEKPPOOQ-UHFFFAOYSA-N
XLogP4.15
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4CNC(C)C(=O)O)no2)cc1C#N.
What is the InChIKey of 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?
The InChIKey is XZMUHTHEKPPOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-14(2)32-22-10-8-16(11-18(22)12-26)24-28-23(29-33-24)21-6-4-5-19-17(7-9-20(19)21)13-27-15(3)25(30)31/h4-6,8,10-11,14-15,17,27H,7,9,13H2,1-3H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 446.51 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123657072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).