1-[3-[4-[5-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]pyrrolidine-2-carboxylic acid

C29H39N5O5 — CID 69046160

About 1-[3-[4-[5-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]pyrrolidine-2-carboxylic acid

1-[3-[4-[5-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]pyrrolidine-2-carboxylic acid (PubChem CID 69046160) has the molecular formula C29H39N5O5 and a molecular weight of 537.66 g/mol. Its IUPAC name is 1-[3-[4-[5-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[4-[5-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 69046160
• Molecular Formula: C29H39N5O5
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.30
• IUPAC Name: 1-[3-[4-[5-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]pyrrolidine-2-carboxylic acid
• SMILES: CCc1cc(-c2noc(-c3cc(C)nc(N(CC)CC)c3)n2)cc(C)c1OCC(O)CN1CCCC1C(=O)O
• InChI: InChI=1S/C29H39N5O5/c1-6-20-14-21(12-18(4)26(20)38-17-23(35)16-34-11-9-10-24(34)29(36)37)27-31-28(39-32-27)22-13-19(5)30-25(15-22)33(7-2)8-3/h12-15,23-24,35H,6-11,16-17H2,1-5H3,(H,36,37)
• InChIKey: OYBOWKGVJBBVSV-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 125.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3-[4-[5-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]pyrrolidine-2-carboxylic acid (CID 69046160) is 1-[3-[4-[5-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[3-[4-[5-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[3-[4-[5-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]pyrrolidine-2-carboxylic acid is CCc1cc(-c2noc(-c3cc(C)nc(N(CC)CC)c3)n2)cc(C)c1OCC(O)CN1CCCC1C(=O)O.

What is the InChIKey of 1-[3-[4-[5-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]pyrrolidine-2-carboxylic acid?

The InChIKey is OYBOWKGVJBBVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5/c1-6-20-14-21(12-18(4)26(20)38-17-23(35)16-34-11-9-10-24(34)29(36)37)27-31-28(39-32-27)22-13-19(5)30-25(15-22)33(7-2)8-3/h12-15,23-24,35H,6-11,16-17H2,1-5H3,(H,36,37).

What are the key properties of 1-[3-[4-[5-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]pyrrolidine-2-carboxylic acid?

1-[3-[4-[5-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]pyrrolidine-2-carboxylic acid has a molecular weight of 537.66 g/mol, XLogP of 4.11, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[5-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69046160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).