1-azabicyclo[2.2.2]octan-3-yl 1-[3-[4-[[6-(hydroxymethyl)pyridine-3-carbonyl]amino]butyl]phenyl]cyclohexane-1-carboxylate

C31H41N3O4 — CID 118981195

About 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[4-[[6-(hydroxymethyl)pyridine-3-carbonyl]amino]butyl]phenyl]cyclohexane-1-carboxylate

1-azabicyclo[2.2.2]octan-3-yl 1-[3-[4-[[6-(hydroxymethyl)pyridine-3-carbonyl]amino]butyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 118981195) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[4-[[6-(hydroxymethyl)pyridine-3-carbonyl]amino]butyl]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[4-[[6-(hydroxymethyl)pyridine-3-carbonyl]amino]butyl]phenyl]cyclohexane-1-carboxylate
• PubChem CID: 118981195
• Molecular Formula: C31H41N3O4
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.31
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[4-[[6-(hydroxymethyl)pyridine-3-carbonyl]amino]butyl]phenyl]cyclohexane-1-carboxylate
• SMILES: O=C(NCCCCc1cccc(C2(C(=O)OC3CN4CCC3CC4)CCCCC2)c1)c1ccc(CO)nc1
• InChI: InChI=1S/C31H41N3O4/c35-22-27-11-10-25(20-33-27)29(36)32-16-5-2-7-23-8-6-9-26(19-23)31(14-3-1-4-15-31)30(37)38-28-21-34-17-12-24(28)13-18-34/h6,8-11,19-20,24,28,35H,1-5,7,12-18,21-22H2,(H,32,36)
• InChIKey: UZUCUYRVIKCJAZ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	4.17
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 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[4-[[6-(hydroxymethyl)pyridine-3-carbonyl]amino]butyl]phenyl]cyclohexane-1-carboxylate?

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[4-[[6-(hydroxymethyl)pyridine-3-carbonyl]amino]butyl]phenyl]cyclohexane-1-carboxylate (CID 118981195) is 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[4-[[6-(hydroxymethyl)pyridine-3-carbonyl]amino]butyl]phenyl]cyclohexane-1-carboxylate.

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[4-[[6-(hydroxymethyl)pyridine-3-carbonyl]amino]butyl]phenyl]cyclohexane-1-carboxylate?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[4-[[6-(hydroxymethyl)pyridine-3-carbonyl]amino]butyl]phenyl]cyclohexane-1-carboxylate is O=C(NCCCCc1cccc(C2(C(=O)OC3CN4CCC3CC4)CCCCC2)c1)c1ccc(CO)nc1.

What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[4-[[6-(hydroxymethyl)pyridine-3-carbonyl]amino]butyl]phenyl]cyclohexane-1-carboxylate?

The InChIKey is UZUCUYRVIKCJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c35-22-27-11-10-25(20-33-27)29(36)32-16-5-2-7-23-8-6-9-26(19-23)31(14-3-1-4-15-31)30(37)38-28-21-34-17-12-24(28)13-18-34/h6,8-11,19-20,24,28,35H,1-5,7,12-18,21-22H2,(H,32,36).

What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[4-[[6-(hydroxymethyl)pyridine-3-carbonyl]amino]butyl]phenyl]cyclohexane-1-carboxylate?

1-azabicyclo[2.2.2]octan-3-yl 1-[3-[4-[[6-(hydroxymethyl)pyridine-3-carbonyl]amino]butyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 519.69 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 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-[4-[[6-(hydroxymethyl)pyridine-3-carbonyl]amino]butyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118981195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).