1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[[2-(2-chloro-4-formyl-5-methoxyphenoxy)acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate

C33H41ClN2O6 — CID 118981312

About 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[[2-(2-chloro-4-formyl-5-methoxyphenoxy)acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate

1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[[2-(2-chloro-4-formyl-5-methoxyphenoxy)acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 118981312) has the molecular formula C33H41ClN2O6 and a molecular weight of 597.15 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[[2-(2-chloro-4-formyl-5-methoxyphenoxy)acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[[2-(2-chloro-4-formyl-5-methoxyphenoxy)acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate
• PubChem CID: 118981312
• Molecular Formula: C33H41ClN2O6
• Molecular Weight: 597.15 g/mol
• Exact Mass: 596.27
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[[2-(2-chloro-4-formyl-5-methoxyphenoxy)acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate
• SMILES: COc1cc(OCC(=O)NCCCc2cccc(C3(C(=O)OC4CN5CCC4CC5)CCCCC3)c2)c(Cl)cc1C=O
• InChI: InChI=1S/C33H41ClN2O6/c1-40-28-19-29(27(34)18-25(28)21-37)41-22-31(38)35-14-6-8-23-7-5-9-26(17-23)33(12-3-2-4-13-33)32(39)42-30-20-36-15-10-24(30)11-16-36/h5,7,9,17-19,21,24,30H,2-4,6,8,10-16,20,22H2,1H3,(H,35,38)
• InChIKey: NSQSTTIOJSSJOP-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.15
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[[2-(2-chloro-4-formyl-5-methoxyphenoxy)acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate?

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[[2-(2-chloro-4-formyl-5-methoxyphenoxy)acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate (CID 118981312) is 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[[2-(2-chloro-4-formyl-5-methoxyphenoxy)acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate.

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[[2-(2-chloro-4-formyl-5-methoxyphenoxy)acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[[2-(2-chloro-4-formyl-5-methoxyphenoxy)acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate is COc1cc(OCC(=O)NCCCc2cccc(C3(C(=O)OC4CN5CCC4CC5)CCCCC3)c2)c(Cl)cc1C=O.

What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[[2-(2-chloro-4-formyl-5-methoxyphenoxy)acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate?

The InChIKey is NSQSTTIOJSSJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClN2O6/c1-40-28-19-29(27(34)18-25(28)21-37)41-22-31(38)35-14-6-8-23-7-5-9-26(17-23)33(12-3-2-4-13-33)32(39)42-30-20-36-15-10-24(30)11-16-36/h5,7,9,17-19,21,24,30H,2-4,6,8,10-16,20,22H2,1H3,(H,35,38).

What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[[2-(2-chloro-4-formyl-5-methoxyphenoxy)acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate?

1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[[2-(2-chloro-4-formyl-5-methoxyphenoxy)acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 597.15 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[[2-(2-chloro-4-formyl-5-methoxyphenoxy)acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118981312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).