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

C22H32N4O3 — CID 59059345

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

(3R)-6-cyclohexyl-3-[3-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (PubChem CID 59059345) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (3R)-6-cyclohexyl-3-[3-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.

Molecular Properties

• Compound Name: (3R)-6-cyclohexyl-3-[3-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
• PubChem CID: 59059345
• Molecular Formula: C22H32N4O3
• Molecular Weight: 400.52 g/mol
• Exact Mass: 400.25
• IUPAC Name: (3R)-6-cyclohexyl-3-[3-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
• SMILES: CC(C)Nc1ccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)O)n2)cn1
• InChI: InChI=1S/C22H32N4O3/c1-15(2)24-19-12-11-18(14-23-19)21-25-22(29-26-21)17(13-20(27)28)10-6-9-16-7-4-3-5-8-16/h11-12,14-17H,3-10,13H2,1-2H3,(H,23,24)(H,27,28)/t17-/m1/s1
• InChIKey: DODBKSMBOROHOG-QGZVFWFLSA-N
• XLogP: 5.26
• TPSA: 101.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.52
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R)-6-cyclohexyl-3-[3-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (CID 59059345) is (3R)-6-cyclohexyl-3-[3-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.

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

The canonical SMILES for (3R)-6-cyclohexyl-3-[3-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is CC(C)Nc1ccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)O)n2)cn1.

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

The InChIKey is DODBKSMBOROHOG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-15(2)24-19-12-11-18(14-23-19)21-25-22(29-26-21)17(13-20(27)28)10-6-9-16-7-4-3-5-8-16/h11-12,14-17H,3-10,13H2,1-2H3,(H,23,24)(H,27,28)/t17-/m1/s1.

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

(3R)-6-cyclohexyl-3-[3-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoic acid has a molecular weight of 400.52 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-cyclohexyl-3-[3-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is sourced from PubChem (CID 59059345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).