(3R)-6-cyclohexyl-3-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]hexanoic acid

C23H32N4O3 — CID 59059269

About (3R)-6-cyclohexyl-3-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]hexanoic acid

(3R)-6-cyclohexyl-3-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]hexanoic acid (PubChem CID 59059269) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is (3R)-6-cyclohexyl-3-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]hexanoic acid.

Molecular Properties

• Compound Name: (3R)-6-cyclohexyl-3-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
• PubChem CID: 59059269
• Molecular Formula: C23H32N4O3
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.25
• IUPAC Name: (3R)-6-cyclohexyl-3-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
• SMILES: O=C(O)C[C@@H](CCCC1CCCCC1)c1nc(-c2ccc(N3CCCC3)nc2)no1
• InChI: InChI=1S/C23H32N4O3/c28-21(29)15-18(10-6-9-17-7-2-1-3-8-17)23-25-22(26-30-23)19-11-12-20(24-16-19)27-13-4-5-14-27/h11-12,16-18H,1-10,13-15H2,(H,28,29)/t18-/m1/s1
• InChIKey: BPLIHLVFMNLVHP-GOSISDBHSA-N
• XLogP: 5.04
• TPSA: 92.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-6-cyclohexyl-3-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?

The IUPAC name of (3R)-6-cyclohexyl-3-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]hexanoic acid (CID 59059269) is (3R)-6-cyclohexyl-3-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]hexanoic acid.

What is the SMILES notation for (3R)-6-cyclohexyl-3-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?

The canonical SMILES for (3R)-6-cyclohexyl-3-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]hexanoic acid is O=C(O)C[C@@H](CCCC1CCCCC1)c1nc(-c2ccc(N3CCCC3)nc2)no1.

What is the InChIKey of (3R)-6-cyclohexyl-3-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?

The InChIKey is BPLIHLVFMNLVHP-GOSISDBHSA-N. The full InChI is InChI=1S/C23H32N4O3/c28-21(29)15-18(10-6-9-17-7-2-1-3-8-17)23-25-22(26-30-23)19-11-12-20(24-16-19)27-13-4-5-14-27/h11-12,16-18H,1-10,13-15H2,(H,28,29)/t18-/m1/s1.

What are the key properties of (3R)-6-cyclohexyl-3-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?

(3R)-6-cyclohexyl-3-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]hexanoic acid has a molecular weight of 412.53 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-cyclohexyl-3-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]hexanoic acid is sourced from PubChem (CID 59059269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).