1-[[4-[5-[3-iodo-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid

C29H36IN3O5 — CID 70911646

About 1-[[4-[5-[3-iodo-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid

1-[[4-[5-[3-iodo-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid (PubChem CID 70911646) has the molecular formula C29H36IN3O5 and a molecular weight of 633.53 g/mol. Its IUPAC name is 1-[[4-[5-[3-iodo-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-[3-iodo-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid
• PubChem CID: 70911646
• Molecular Formula: C29H36IN3O5
• Molecular Weight: 633.53 g/mol
• Exact Mass: 633.17
• IUPAC Name: 1-[[4-[5-[3-iodo-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid
• SMILES: COCCOCC1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(CC(C)C)c(I)c4)n3)cc2)CC1
• InChI: InChI=1S/C29H36IN3O5/c1-20(2)16-23-8-9-24(17-25(23)30)27-31-26(32-38-27)22-6-4-21(5-7-22)18-33-12-10-29(11-13-33,28(34)35)19-37-15-14-36-3/h4-9,17,20H,10-16,18-19H2,1-3H3,(H,34,35)
• InChIKey: DNNVCTHTAQCOJA-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 97.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.53
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[3-iodo-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid?

The IUPAC name of 1-[[4-[5-[3-iodo-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid (CID 70911646) is 1-[[4-[5-[3-iodo-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[4-[5-[3-iodo-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[4-[5-[3-iodo-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid is COCCOCC1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(CC(C)C)c(I)c4)n3)cc2)CC1.

What is the InChIKey of 1-[[4-[5-[3-iodo-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid?

The InChIKey is DNNVCTHTAQCOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36IN3O5/c1-20(2)16-23-8-9-24(17-25(23)30)27-31-26(32-38-27)22-6-4-21(5-7-22)18-33-12-10-29(11-13-33,28(34)35)19-37-15-14-36-3/h4-9,17,20H,10-16,18-19H2,1-3H3,(H,34,35).

What are the key properties of 1-[[4-[5-[3-iodo-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid?

1-[[4-[5-[3-iodo-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid has a molecular weight of 633.53 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-[3-iodo-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 70911646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).