[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 5-[(2S)-2-[[[(4-amino-2-ethoxy-5-methylphenyl)-hydroxymethyl]amino]methyl]morpholin-4-yl]pentanoate

C27H44N4O5 — CID 143775626

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 5-[(2S)-2-[[[(4-amino-2-ethoxy-5-methylphenyl)-hydroxymethyl]amino]methyl]morpholin-4-yl]pentanoate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 5-[(2S)-2-[[[(4-amino-2-ethoxy-5-methylphenyl)-hydroxymethyl]amino]methyl]morpholin-4-yl]pentanoate (PubChem CID 143775626) has the molecular formula C27H44N4O5 and a molecular weight of 504.67 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 5-[(2S)-2-[[[(4-amino-2-ethoxy-5-methylphenyl)-hydroxymethyl]amino]methyl]morpholin-4-yl]pentanoate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 5-[(2S)-2-[[[(4-amino-2-ethoxy-5-methylphenyl)-hydroxymethyl]amino]methyl]morpholin-4-yl]pentanoate
• PubChem CID: 143775626
• Molecular Formula: C27H44N4O5
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.33
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 5-[(2S)-2-[[[(4-amino-2-ethoxy-5-methylphenyl)-hydroxymethyl]amino]methyl]morpholin-4-yl]pentanoate
• SMILES: CCOc1cc(N)c(C)cc1C(O)NC[C@H]1CN(CCCCC(=O)O[C@H]2CN3CCC2CC3)CCO1
• InChI: InChI=1S/C27H44N4O5/c1-3-34-24-15-23(28)19(2)14-22(24)27(33)29-16-21-17-30(12-13-35-21)9-5-4-6-26(32)36-25-18-31-10-7-20(25)8-11-31/h14-15,20-21,25,27,29,33H,3-13,16-18,28H2,1-2H3/t21-,25-,27?/m0/s1
• InChIKey: OXYXFRKLTMDVSL-FLNRHSFLSA-N
• XLogP: 2.06
• TPSA: 109.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 5-[(2S)-2-[[[(4-amino-2-ethoxy-5-methylphenyl)-hydroxymethyl]amino]methyl]morpholin-4-yl]pentanoate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 5-[(2S)-2-[[[(4-amino-2-ethoxy-5-methylphenyl)-hydroxymethyl]amino]methyl]morpholin-4-yl]pentanoate (CID 143775626) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 5-[(2S)-2-[[[(4-amino-2-ethoxy-5-methylphenyl)-hydroxymethyl]amino]methyl]morpholin-4-yl]pentanoate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 5-[(2S)-2-[[[(4-amino-2-ethoxy-5-methylphenyl)-hydroxymethyl]amino]methyl]morpholin-4-yl]pentanoate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 5-[(2S)-2-[[[(4-amino-2-ethoxy-5-methylphenyl)-hydroxymethyl]amino]methyl]morpholin-4-yl]pentanoate is CCOc1cc(N)c(C)cc1C(O)NC[C@H]1CN(CCCCC(=O)O[C@H]2CN3CCC2CC3)CCO1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 5-[(2S)-2-[[[(4-amino-2-ethoxy-5-methylphenyl)-hydroxymethyl]amino]methyl]morpholin-4-yl]pentanoate?

The InChIKey is OXYXFRKLTMDVSL-FLNRHSFLSA-N. The full InChI is InChI=1S/C27H44N4O5/c1-3-34-24-15-23(28)19(2)14-22(24)27(33)29-16-21-17-30(12-13-35-21)9-5-4-6-26(32)36-25-18-31-10-7-20(25)8-11-31/h14-15,20-21,25,27,29,33H,3-13,16-18,28H2,1-2H3/t21-,25-,27?/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 5-[(2S)-2-[[[(4-amino-2-ethoxy-5-methylphenyl)-hydroxymethyl]amino]methyl]morpholin-4-yl]pentanoate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 5-[(2S)-2-[[[(4-amino-2-ethoxy-5-methylphenyl)-hydroxymethyl]amino]methyl]morpholin-4-yl]pentanoate has a molecular weight of 504.67 g/mol, XLogP of 2.06, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 5-[(2S)-2-[[[(4-amino-2-ethoxy-5-methylphenyl)-hydroxymethyl]amino]methyl]morpholin-4-yl]pentanoate is sourced from PubChem (CID 143775626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).