(3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone

C27H36N4O4 — CID 123328287

About (3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone

(3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone (PubChem CID 123328287) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone.

Molecular Properties

• Compound Name: (3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
• PubChem CID: 123328287
• Molecular Formula: C27H36N4O4
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.27
• IUPAC Name: (3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
• SMILES: CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CC(O)C5)CC4)cc3)CC2)n1
• InChI: InChI=1S/C27H36N4O4/c1-18(2)25-28-27(35-29-25)30-13-11-19(12-14-30)17-34-24-9-7-21(8-10-24)20-3-5-22(6-4-20)26(33)31-15-23(32)16-31/h3,7-10,18-19,22-23,32H,4-6,11-17H2,1-2H3
• InChIKey: CBTUXNYEDMNUHA-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone?

The IUPAC name of (3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone (CID 123328287) is (3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone.

What is the SMILES notation for (3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone?

The canonical SMILES for (3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone is CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CC(O)C5)CC4)cc3)CC2)n1.

What is the InChIKey of (3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone?

The InChIKey is CBTUXNYEDMNUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-18(2)25-28-27(35-29-25)30-13-11-19(12-14-30)17-34-24-9-7-21(8-10-24)20-3-5-22(6-4-20)26(33)31-15-23(32)16-31/h3,7-10,18-19,22-23,32H,4-6,11-17H2,1-2H3.

What are the key properties of (3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone?

(3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone has a molecular weight of 480.61 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 123328287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).