5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[3-[1-[1-(oxetan-2-yl)ethenyl]piperidin-4-yl]phenyl]-2-phenylethyl]pyridine

C36H35ClN6O — CID 130355058

About 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[3-[1-[1-(oxetan-2-yl)ethenyl]piperidin-4-yl]phenyl]-2-phenylethyl]pyridine

5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[3-[1-[1-(oxetan-2-yl)ethenyl]piperidin-4-yl]phenyl]-2-phenylethyl]pyridine (PubChem CID 130355058) has the molecular formula C36H35ClN6O and a molecular weight of 603.17 g/mol. Its IUPAC name is 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[3-[1-[1-(oxetan-2-yl)ethenyl]piperidin-4-yl]phenyl]-2-phenylethyl]pyridine.

Molecular Properties

• Compound Name: 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[3-[1-[1-(oxetan-2-yl)ethenyl]piperidin-4-yl]phenyl]-2-phenylethyl]pyridine
• PubChem CID: 130355058
• Molecular Formula: C36H35ClN6O
• Molecular Weight: 603.17 g/mol
• Exact Mass: 602.26
• IUPAC Name: 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[3-[1-[1-(oxetan-2-yl)ethenyl]piperidin-4-yl]phenyl]-2-phenylethyl]pyridine
• SMILES: C=C(C1CCO1)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)CC1
• InChI: InChI=1S/C36H35ClN6O/c1-25(36-16-19-44-36)42-17-14-27(15-18-42)28-8-5-9-29(21-28)32(20-26-6-3-2-4-7-26)34-12-10-30(23-38-34)33-22-31(37)11-13-35(33)43-24-39-40-41-43/h2-13,21-24,27,32,36H,1,14-20H2/t32-,36?/m0/s1
• InChIKey: LXSUFHDETYVSQB-URKOMERPSA-N
• XLogP: 7.23
• TPSA: 68.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.17
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[3-[1-[1-(oxetan-2-yl)ethenyl]piperidin-4-yl]phenyl]-2-phenylethyl]pyridine?

The IUPAC name of 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[3-[1-[1-(oxetan-2-yl)ethenyl]piperidin-4-yl]phenyl]-2-phenylethyl]pyridine (CID 130355058) is 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[3-[1-[1-(oxetan-2-yl)ethenyl]piperidin-4-yl]phenyl]-2-phenylethyl]pyridine.

What is the SMILES notation for 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[3-[1-[1-(oxetan-2-yl)ethenyl]piperidin-4-yl]phenyl]-2-phenylethyl]pyridine?

The canonical SMILES for 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[3-[1-[1-(oxetan-2-yl)ethenyl]piperidin-4-yl]phenyl]-2-phenylethyl]pyridine is C=C(C1CCO1)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)CC1.

What is the InChIKey of 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[3-[1-[1-(oxetan-2-yl)ethenyl]piperidin-4-yl]phenyl]-2-phenylethyl]pyridine?

The InChIKey is LXSUFHDETYVSQB-URKOMERPSA-N. The full InChI is InChI=1S/C36H35ClN6O/c1-25(36-16-19-44-36)42-17-14-27(15-18-42)28-8-5-9-29(21-28)32(20-26-6-3-2-4-7-26)34-12-10-30(23-38-34)33-22-31(37)11-13-35(33)43-24-39-40-41-43/h2-13,21-24,27,32,36H,1,14-20H2/t32-,36?/m0/s1.

What are the key properties of 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[3-[1-[1-(oxetan-2-yl)ethenyl]piperidin-4-yl]phenyl]-2-phenylethyl]pyridine?

5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[3-[1-[1-(oxetan-2-yl)ethenyl]piperidin-4-yl]phenyl]-2-phenylethyl]pyridine has a molecular weight of 603.17 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[3-[1-[1-(oxetan-2-yl)ethenyl]piperidin-4-yl]phenyl]-2-phenylethyl]pyridine is sourced from PubChem (CID 130355058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).