1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile

C30H39N5O3 — CID 123936551

About 1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile

1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile (PubChem CID 123936551) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile
• PubChem CID: 123936551
• Molecular Formula: C30H39N5O3
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.31
• IUPAC Name: 1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile
• SMILES: CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCC(C#N)CC5)CC4)cc3)CC2)n1
• InChI: InChI=1S/C30H39N5O3/c1-21(2)28-32-30(38-33-28)35-17-13-23(14-18-35)20-37-27-9-7-25(8-10-27)24-3-5-26(6-4-24)29(36)34-15-11-22(19-31)12-16-34/h3,7-10,21-23,26H,4-6,11-18,20H2,1-2H3
• InChIKey: UROUWUXDOFXTPJ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 95.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile?

The IUPAC name of 1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile (CID 123936551) is 1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile.

What is the SMILES notation for 1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile?

The canonical SMILES for 1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile is CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCC(C#N)CC5)CC4)cc3)CC2)n1.

What is the InChIKey of 1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile?

The InChIKey is UROUWUXDOFXTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-21(2)28-32-30(38-33-28)35-17-13-23(14-18-35)20-37-27-9-7-25(8-10-27)24-3-5-26(6-4-24)29(36)34-15-11-22(19-31)12-16-34/h3,7-10,21-23,26H,4-6,11-18,20H2,1-2H3.

What are the key properties of 1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile?

1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile has a molecular weight of 517.67 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 123936551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).