[(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid

C28H40NO5P — CID 177151636

About [(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid

[(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid (PubChem CID 177151636) has the molecular formula C28H40NO5P and a molecular weight of 501.60 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid
• PubChem CID: 177151636
• Molecular Formula: C28H40NO5P
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.26
• IUPAC Name: [(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid
• SMILES: COc1ccc(N2CCCCC2)c(C2CCC(COc3cccc([C@H](O)CP(C)(=O)O)c3)CC2)c1
• InChI: InChI=1S/C28H40NO5P/c1-33-24-13-14-27(29-15-4-3-5-16-29)26(18-24)22-11-9-21(10-12-22)19-34-25-8-6-7-23(17-25)28(30)20-35(2,31)32/h6-8,13-14,17-18,21-22,28,30H,3-5,9-12,15-16,19-20H2,1-2H3,(H,31,32)/t21?,22?,28-/m1/s1
• InChIKey: BTLJEROKZFRCNF-CBIUGAAKSA-N
• XLogP: 5.97
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid?

The IUPAC name of [(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid (CID 177151636) is [(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid.

What is the SMILES notation for [(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid?

The canonical SMILES for [(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid is COc1ccc(N2CCCCC2)c(C2CCC(COc3cccc([C@H](O)CP(C)(=O)O)c3)CC2)c1.

What is the InChIKey of [(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid?

The InChIKey is BTLJEROKZFRCNF-CBIUGAAKSA-N. The full InChI is InChI=1S/C28H40NO5P/c1-33-24-13-14-27(29-15-4-3-5-16-29)26(18-24)22-11-9-21(10-12-22)19-34-25-8-6-7-23(17-25)28(30)20-35(2,31)32/h6-8,13-14,17-18,21-22,28,30H,3-5,9-12,15-16,19-20H2,1-2H3,(H,31,32)/t21?,22?,28-/m1/s1.

What are the key properties of [(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid?

[(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid has a molecular weight of 501.60 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid is sourced from PubChem (CID 177151636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).