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

C33H41ClN2O5 — CID 130446648

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

1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[(2-chloro-4-formyl-5-methoxybenzoyl)-methylamino]propyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 130446648) has the molecular formula C33H41ClN2O5 and a molecular weight of 581.15 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[(2-chloro-4-formyl-5-methoxybenzoyl)-methylamino]propyl]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[(2-chloro-4-formyl-5-methoxybenzoyl)-methylamino]propyl]phenyl]cyclohexane-1-carboxylate
• PubChem CID: 130446648
• Molecular Formula: C33H41ClN2O5
• Molecular Weight: 581.15 g/mol
• Exact Mass: 580.27
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[(2-chloro-4-formyl-5-methoxybenzoyl)-methylamino]propyl]phenyl]cyclohexane-1-carboxylate
• SMILES: COc1cc(C(=O)N(C)CCCc2cccc(C3(C(=O)OC4CN5CCC4CC5)CCCCC3)c2)c(Cl)cc1C=O
• InChI: InChI=1S/C33H41ClN2O5/c1-35(31(38)27-20-29(40-2)25(22-37)19-28(27)34)15-7-9-23-8-6-10-26(18-23)33(13-4-3-5-14-33)32(39)41-30-21-36-16-11-24(30)12-17-36/h6,8,10,18-20,22,24,30H,3-5,7,9,11-17,21H2,1-2H3
• InChIKey: GZTCSXLPJYCCQO-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.15
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[(2-chloro-4-formyl-5-methoxybenzoyl)-methylamino]propyl]phenyl]cyclohexane-1-carboxylate (CID 130446648) is 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[(2-chloro-4-formyl-5-methoxybenzoyl)-methylamino]propyl]phenyl]cyclohexane-1-carboxylate.

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

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[(2-chloro-4-formyl-5-methoxybenzoyl)-methylamino]propyl]phenyl]cyclohexane-1-carboxylate is COc1cc(C(=O)N(C)CCCc2cccc(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-chloro-4-formyl-5-methoxybenzoyl)-methylamino]propyl]phenyl]cyclohexane-1-carboxylate?

The InChIKey is GZTCSXLPJYCCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClN2O5/c1-35(31(38)27-20-29(40-2)25(22-37)19-28(27)34)15-7-9-23-8-6-10-26(18-23)33(13-4-3-5-14-33)32(39)41-30-21-36-16-11-24(30)12-17-36/h6,8,10,18-20,22,24,30H,3-5,7,9,11-17,21H2,1-2H3.

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

1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[(2-chloro-4-formyl-5-methoxybenzoyl)-methylamino]propyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 581.15 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[(2-chloro-4-formyl-5-methoxybenzoyl)-methylamino]propyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 130446648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).