4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid

C26H31N2O3P — CID 51036188

About 4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid

4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid (PubChem CID 51036188) has the molecular formula C26H31N2O3P and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid.

Molecular Properties

• Compound Name: 4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid
• PubChem CID: 51036188
• Molecular Formula: C26H31N2O3P
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.21
• IUPAC Name: 4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid
• SMILES: CCC1CN2CCC1CC2[C@H](OCc1ccccc1)c1ccnc2ccccc12.O=PO
• InChI: InChI=1S/C26H30N2O.HO2P/c1-2-20-17-28-15-13-21(20)16-25(28)26(29-18-19-8-4-3-5-9-19)23-12-14-27-24-11-7-6-10-22(23)24;1-3-2/h3-12,14,20-21,25-26H,2,13,15-18H2,1H3;(H,1,2)/t20?,21?,25?,26-;/m1./s1
• InChIKey: LACAGWINYLUOJR-FJSXDBFBSA-N
• XLogP: 5.80
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid?

The IUPAC name of 4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid (CID 51036188) is 4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid.

What is the SMILES notation for 4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid?

The canonical SMILES for 4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid is CCC1CN2CCC1CC2[C@H](OCc1ccccc1)c1ccnc2ccccc12.O=PO.

What is the InChIKey of 4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid?

The InChIKey is LACAGWINYLUOJR-FJSXDBFBSA-N. The full InChI is InChI=1S/C26H30N2O.HO2P/c1-2-20-17-28-15-13-21(20)16-25(28)26(29-18-19-8-4-3-5-9-19)23-12-14-27-24-11-7-6-10-22(23)24;1-3-2/h3-12,14,20-21,25-26H,2,13,15-18H2,1H3;(H,1,2)/t20?,21?,25?,26-;/m1./s1.

What are the key properties of 4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid?

4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid has a molecular weight of 450.52 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid is sourced from PubChem (CID 51036188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).