2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate

C40H42N4O7 — CID 90198162

About 2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate

2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (PubChem CID 90198162) has the molecular formula C40H42N4O7 and a molecular weight of 690.80 g/mol. Its IUPAC name is 2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: 2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
• PubChem CID: 90198162
• Molecular Formula: C40H42N4O7
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.31
• IUPAC Name: 2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
• SMILES: CN(CCOC(=O)c1ccc(COc2cccc(C(NC(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1)C(=O)Nc1ccc(C=O)cc1
• InChI: InChI=1S/C40H42N4O7/c1-43(39(47)41-34-16-12-28(26-45)13-17-34)22-23-49-38(46)32-14-10-29(11-15-32)27-50-35-9-5-8-33(24-35)37(31-6-3-2-4-7-31)42-40(48)51-36-25-44-20-18-30(36)19-21-44/h2-17,24,26,30,36-37H,18-23,25,27H2,1H3,(H,41,47)(H,42,48)/t36-,37?/m0/s1
• InChIKey: OIZOQNHPWQETNR-NWDJCJOJSA-N
• XLogP: 6.31
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.80
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

The IUPAC name of 2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (CID 90198162) is 2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.

What is the SMILES notation for 2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

The canonical SMILES for 2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is CN(CCOC(=O)c1ccc(COc2cccc(C(NC(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1)C(=O)Nc1ccc(C=O)cc1.

What is the InChIKey of 2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

The InChIKey is OIZOQNHPWQETNR-NWDJCJOJSA-N. The full InChI is InChI=1S/C40H42N4O7/c1-43(39(47)41-34-16-12-28(26-45)13-17-34)22-23-49-38(46)32-14-10-29(11-15-32)27-50-35-9-5-8-33(24-35)37(31-6-3-2-4-7-31)42-40(48)51-36-25-44-20-18-30(36)19-21-44/h2-17,24,26,30,36-37H,18-23,25,27H2,1H3,(H,41,47)(H,42,48)/t36-,37?/m0/s1.

What are the key properties of 2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate has a molecular weight of 690.80 g/mol, XLogP of 6.31, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 90198162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).