[(R)-[6-(2,2-dimethylpropoxy)quinolin-4-yl]-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] N-tert-butylcarbamate

C29H41N3O3 — CID 102271023

About [(R)-[6-(2,2-dimethylpropoxy)quinolin-4-yl]-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] N-tert-butylcarbamate

[(R)-[6-(2,2-dimethylpropoxy)quinolin-4-yl]-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] N-tert-butylcarbamate (PubChem CID 102271023) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is [(R)-[6-(2,2-dimethylpropoxy)quinolin-4-yl]-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(R)-[6-(2,2-dimethylpropoxy)quinolin-4-yl]-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] N-tert-butylcarbamate
• PubChem CID: 102271023
• Molecular Formula: C29H41N3O3
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.31
• IUPAC Name: [(R)-[6-(2,2-dimethylpropoxy)quinolin-4-yl]-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] N-tert-butylcarbamate
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)NC(C)(C)C)c1ccnc2ccc(OCC(C)(C)C)cc12
• InChI: InChI=1S/C29H41N3O3/c1-8-19-17-32-14-12-20(19)15-25(32)26(35-27(33)31-29(5,6)7)22-11-13-30-24-10-9-21(16-23(22)24)34-18-28(2,3)4/h8-11,13,16,19-20,25-26H,1,12,14-15,17-18H2,2-7H3,(H,31,33)/t19-,20-,25-,26+/m0/s1
• InChIKey: KQVATEOORRNOHD-WJQBNGMASA-N
• XLogP: 6.12
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(R)-[6-(2,2-dimethylpropoxy)quinolin-4-yl]-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] N-tert-butylcarbamate?

The IUPAC name of [(R)-[6-(2,2-dimethylpropoxy)quinolin-4-yl]-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] N-tert-butylcarbamate (CID 102271023) is [(R)-[6-(2,2-dimethylpropoxy)quinolin-4-yl]-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] N-tert-butylcarbamate.

What is the SMILES notation for [(R)-[6-(2,2-dimethylpropoxy)quinolin-4-yl]-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] N-tert-butylcarbamate?

The canonical SMILES for [(R)-[6-(2,2-dimethylpropoxy)quinolin-4-yl]-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] N-tert-butylcarbamate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)NC(C)(C)C)c1ccnc2ccc(OCC(C)(C)C)cc12.

What is the InChIKey of [(R)-[6-(2,2-dimethylpropoxy)quinolin-4-yl]-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] N-tert-butylcarbamate?

The InChIKey is KQVATEOORRNOHD-WJQBNGMASA-N. The full InChI is InChI=1S/C29H41N3O3/c1-8-19-17-32-14-12-20(19)15-25(32)26(35-27(33)31-29(5,6)7)22-11-13-30-24-10-9-21(16-23(22)24)34-18-28(2,3)4/h8-11,13,16,19-20,25-26H,1,12,14-15,17-18H2,2-7H3,(H,31,33)/t19-,20-,25-,26+/m0/s1.

What are the key properties of [(R)-[6-(2,2-dimethylpropoxy)quinolin-4-yl]-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] N-tert-butylcarbamate?

[(R)-[6-(2,2-dimethylpropoxy)quinolin-4-yl]-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] N-tert-butylcarbamate has a molecular weight of 479.67 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[6-(2,2-dimethylpropoxy)quinolin-4-yl]-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] N-tert-butylcarbamate is sourced from PubChem (CID 102271023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).