3-[2-ethyl-6-methyl-4-[5-(5-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

C24H28N4O3 — CID 58124772

IUPAC3-[2-ethyl-6-methyl-4-[5-(5-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCCc1cc(-c2noc(-c3cnc(N4CCCC4)c(C)c3)n2)cc(C)c1CCC(=O)O
InChIInChI=1S/C24H28N4O3/c1-4-17-13-18(11-15(2)20(17)7-8-21(29)30)22-26-24(31-27-22)19-12-16(3)23(25-14-19)28-9-5-6-10-28/h11-14H,4-10H2,1-3H3,(H,29,30)
InChIKeyGZVYWOVHHFCYQZ-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.60
Rot. Bonds7

About 3-[2-ethyl-6-methyl-4-[5-(5-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

3-[2-ethyl-6-methyl-4-[5-(5-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 58124772) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[2-ethyl-6-methyl-4-[5-(5-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-ethyl-6-methyl-4-[5-(5-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
PubChem CID58124772
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name3-[2-ethyl-6-methyl-4-[5-(5-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCCc1cc(-c2noc(-c3cnc(N4CCCC4)c(C)c3)n2)cc(C)c1CCC(=O)O
InChIInChI=1S/C24H28N4O3/c1-4-17-13-18(11-15(2)20(17)7-8-21(29)30)22-26-24(31-27-22)19-12-16(3)23(25-14-19)28-9-5-6-10-28/h11-14H,4-10H2,1-3H3,(H,29,30)
InChIKeyGZVYWOVHHFCYQZ-UHFFFAOYSA-N
XLogP4.60
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-6-methyl-4-[5-(5-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[2-ethyl-6-methyl-4-[5-(5-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 58124772) is 3-[2-ethyl-6-methyl-4-[5-(5-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-ethyl-6-methyl-4-[5-(5-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-ethyl-6-methyl-4-[5-(5-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is CCc1cc(-c2noc(-c3cnc(N4CCCC4)c(C)c3)n2)cc(C)c1CCC(=O)O.
What is the InChIKey of 3-[2-ethyl-6-methyl-4-[5-(5-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The InChIKey is GZVYWOVHHFCYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-4-17-13-18(11-15(2)20(17)7-8-21(29)30)22-26-24(31-27-22)19-12-16(3)23(25-14-19)28-9-5-6-10-28/h11-14H,4-10H2,1-3H3,(H,29,30).
What are the key properties of 3-[2-ethyl-6-methyl-4-[5-(5-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
3-[2-ethyl-6-methyl-4-[5-(5-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 420.51 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-6-methyl-4-[5-(5-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 58124772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).