(3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid

C29H36N4O4 — CID 141479703

About (3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid

(3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid (PubChem CID 141479703) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid
• PubChem CID: 141479703
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: (3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid
• SMILES: CC=C[C@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCN(c4noc(C(C)C)n4)CC3)cc2)cc1
• InChI: InChI=1S/C29H36N4O4/c1-4-5-25(18-27(34)35)24-10-12-26(13-11-24)36-20-23-8-6-22(7-9-23)19-32-14-16-33(17-15-32)29-30-28(21(2)3)37-31-29/h4-13,21,25H,14-20H2,1-3H3,(H,34,35)/t25-/m1/s1
• InChIKey: IHXWWEYOKJACRS-RUZDIDTESA-N
• XLogP: 5.23
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid?

The IUPAC name of (3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid (CID 141479703) is (3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid.

What is the SMILES notation for (3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid?

The canonical SMILES for (3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid is CC=C[C@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCN(c4noc(C(C)C)n4)CC3)cc2)cc1.

What is the InChIKey of (3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid?

The InChIKey is IHXWWEYOKJACRS-RUZDIDTESA-N. The full InChI is InChI=1S/C29H36N4O4/c1-4-5-25(18-27(34)35)24-10-12-26(13-11-24)36-20-23-8-6-22(7-9-23)19-32-14-16-33(17-15-32)29-30-28(21(2)3)37-31-29/h4-13,21,25H,14-20H2,1-3H3,(H,34,35)/t25-/m1/s1.

What are the key properties of (3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid?

(3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid has a molecular weight of 504.63 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid is sourced from PubChem (CID 141479703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).