3-[methyl-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]amino]propylcarbamic acid

C29H41N5O5 — CID 146418194

About 3-[methyl-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]amino]propylcarbamic acid

3-[methyl-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]amino]propylcarbamic acid (PubChem CID 146418194) has the molecular formula C29H41N5O5 and a molecular weight of 539.68 g/mol. Its IUPAC name is 3-[methyl-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]amino]propylcarbamic acid.

Molecular Properties

• Compound Name: 3-[methyl-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]amino]propylcarbamic acid
• PubChem CID: 146418194
• Molecular Formula: C29H41N5O5
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.31
• IUPAC Name: 3-[methyl-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]amino]propylcarbamic acid
• SMILES: CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)N(C)CCCNC(=O)O)CC4)cc3)CC2)n1
• InChI: InChI=1S/C29H41N5O5/c1-20(2)26-31-28(39-32-26)34-17-13-21(14-18-34)19-38-25-11-9-23(10-12-25)22-5-7-24(8-6-22)27(35)33(3)16-4-15-30-29(36)37/h5,9-12,20-21,24,30H,4,6-8,13-19H2,1-3H3,(H,36,37)
• InChIKey: ULEWIPSSYJPWLM-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[methyl-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]amino]propylcarbamic acid (CID 146418194) is 3-[methyl-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]amino]propylcarbamic acid.

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

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

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

The InChIKey is ULEWIPSSYJPWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O5/c1-20(2)26-31-28(39-32-26)34-17-13-21(14-18-34)19-38-25-11-9-23(10-12-25)22-5-7-24(8-6-22)27(35)33(3)16-4-15-30-29(36)37/h5,9-12,20-21,24,30H,4,6-8,13-19H2,1-3H3,(H,36,37).

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

3-[methyl-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]amino]propylcarbamic acid has a molecular weight of 539.68 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]amino]propylcarbamic acid is sourced from PubChem (CID 146418194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).