[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-[[2-chloro-4-(hydroxymethyl)-5-methoxybenzoyl]amino]butyl]phenyl]cyclohexane-1-carboxylate

C₃₃H₄₃ClN₂O₅ — CID 118981351

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-[[2-chloro-4-(hydroxymethyl)-5-methoxybenzoyl]amino]butyl]phenyl]cyclohexane-1-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-[[2-chloro-4-(hydroxymethyl)-5-methoxybenzoyl]amino]butyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 118981351) has the molecular formula C₃₃H₄₃ClN₂O₅ and a molecular weight of 583.17 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-[[2-chloro-4-(hydroxymethyl)-5-methoxybenzoyl]amino]butyl]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-[[2-chloro-4-(hydroxymethyl)-5-methoxybenzoyl]amino]butyl]phenyl]cyclohexane-1-carboxylate
• PubChem CID: 118981351
• Molecular Formula: C₃₃H₄₃ClN₂O₅
• Molecular Weight: 583.17 g/mol
• Exact Mass: 582.29
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-[[2-chloro-4-(hydroxymethyl)-5-methoxybenzoyl]amino]butyl]phenyl]cyclohexane-1-carboxylate
• SMILES: COc1cc(C(=O)NCCCCc2cccc(C3(C(=O)O[C@H]4CN5CCC4CC5)CCCCC3)c2)c(Cl)cc1CO
• InChI: InChI=1S/C33H43ClN2O5/c1-40-29-20-27(28(34)19-25(29)22-37)31(38)35-15-6-3-8-23-9-7-10-26(18-23)33(13-4-2-5-14-33)32(39)41-30-21-36-16-11-24(30)12-17-36/h7,9-10,18-20,24,30,37H,2-6,8,11-17,21-22H2,1H3,(H,35,38)/t30-/m0/s1
• InChIKey: XOCYMOJBUUPQFK-PMERELPUSA-N
• XLogP: 5.43
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.17
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-[[2-chloro-4-(hydroxymethyl)-5-methoxybenzoyl]amino]butyl]phenyl]cyclohexane-1-carboxylate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-[[2-chloro-4-(hydroxymethyl)-5-methoxybenzoyl]amino]butyl]phenyl]cyclohexane-1-carboxylate (CID 118981351) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-[[2-chloro-4-(hydroxymethyl)-5-methoxybenzoyl]amino]butyl]phenyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-[[2-chloro-4-(hydroxymethyl)-5-methoxybenzoyl]amino]butyl]phenyl]cyclohexane-1-carboxylate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-[[2-chloro-4-(hydroxymethyl)-5-methoxybenzoyl]amino]butyl]phenyl]cyclohexane-1-carboxylate is COc1cc(C(=O)NCCCCc2cccc(C3(C(=O)O[C@H]4CN5CCC4CC5)CCCCC3)c2)c(Cl)cc1CO.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-[[2-chloro-4-(hydroxymethyl)-5-methoxybenzoyl]amino]butyl]phenyl]cyclohexane-1-carboxylate?

The InChIKey is XOCYMOJBUUPQFK-PMERELPUSA-N. The full InChI is InChI=1S/C33H43ClN2O5/c1-40-29-20-27(28(34)19-25(29)22-37)31(38)35-15-6-3-8-23-9-7-10-26(18-23)33(13-4-2-5-14-33)32(39)41-30-21-36-16-11-24(30)12-17-36/h7,9-10,18-20,24,30,37H,2-6,8,11-17,21-22H2,1H3,(H,35,38)/t30-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-[[2-chloro-4-(hydroxymethyl)-5-methoxybenzoyl]amino]butyl]phenyl]cyclohexane-1-carboxylate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-[[2-chloro-4-(hydroxymethyl)-5-methoxybenzoyl]amino]butyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 583.17 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-[[2-chloro-4-(hydroxymethyl)-5-methoxybenzoyl]amino]butyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118981351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118981351 — identifiers, structure, computed properties (public domain)

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