3-(naphthalen-2-ylmethoxy)-4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]piperidine-1-carboxylic acid

C33H31N3O4 — CID 22126336

About 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]piperidine-1-carboxylic acid

3-(naphthalen-2-ylmethoxy)-4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]piperidine-1-carboxylic acid (PubChem CID 22126336) has the molecular formula C33H31N3O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]piperidine-1-carboxylic acid
• PubChem CID: 22126336
• Molecular Formula: C33H31N3O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.23
• IUPAC Name: 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]piperidine-1-carboxylic acid
• SMILES: O=C(O)N1CCC(c2ccc(CCc3nnc(-c4ccccc4)o3)cc2)C(OCc2ccc3ccccc3c2)C1
• InChI: InChI=1S/C33H31N3O4/c37-33(38)36-19-18-29(30(21-36)39-22-24-12-14-25-6-4-5-9-28(25)20-24)26-15-10-23(11-16-26)13-17-31-34-35-32(40-31)27-7-2-1-3-8-27/h1-12,14-16,20,29-30H,13,17-19,21-22H2,(H,37,38)
• InChIKey: TWLUDHZCCSJWAB-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]piperidine-1-carboxylic acid?

The IUPAC name of 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]piperidine-1-carboxylic acid (CID 22126336) is 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2ccc(CCc3nnc(-c4ccccc4)o3)cc2)C(OCc2ccc3ccccc3c2)C1.

What is the InChIKey of 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]piperidine-1-carboxylic acid?

The InChIKey is TWLUDHZCCSJWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O4/c37-33(38)36-19-18-29(30(21-36)39-22-24-12-14-25-6-4-5-9-28(25)20-24)26-15-10-23(11-16-26)13-17-31-34-35-32(40-31)27-7-2-1-3-8-27/h1-12,14-16,20,29-30H,13,17-19,21-22H2,(H,37,38).

What are the key properties of 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]piperidine-1-carboxylic acid?

3-(naphthalen-2-ylmethoxy)-4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]piperidine-1-carboxylic acid has a molecular weight of 533.63 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22126336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).