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

C30H37N3O4 — CID 141479697

About (3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-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)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid (PubChem CID 141479697) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-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)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid
• PubChem CID: 141479697
• Molecular Formula: C30H37N3O4
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.28
• IUPAC Name: (3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid
• SMILES: CC=C[C@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC(c4noc(C(C)C)n4)CC3)cc2)cc1
• InChI: InChI=1S/C30H37N3O4/c1-4-5-26(18-28(34)35)24-10-12-27(13-11-24)36-20-23-8-6-22(7-9-23)19-33-16-14-25(15-17-33)29-31-30(21(2)3)37-32-29/h4-13,21,25-26H,14-20H2,1-3H3,(H,34,35)/t26-/m1/s1
• InChIKey: YGXJWPIMAQPAGR-AREMUKBSSA-N
• XLogP: 6.29
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)piperidin-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)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid (CID 141479697) is (3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-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)piperidin-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)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid is CC=C[C@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC(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)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid?

The InChIKey is YGXJWPIMAQPAGR-AREMUKBSSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-4-5-26(18-28(34)35)24-10-12-27(13-11-24)36-20-23-8-6-22(7-9-23)19-33-16-14-25(15-17-33)29-31-30(21(2)3)37-32-29/h4-13,21,25-26H,14-20H2,1-3H3,(H,34,35)/t26-/m1/s1.

What are the key properties of (3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-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)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid has a molecular weight of 503.64 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid is sourced from PubChem (CID 141479697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).