4-[(S)-1-adamantylmethoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline

C31H40N2O2 — CID 102135799

About 4-[(S)-1-adamantylmethoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline

4-[(S)-1-adamantylmethoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline (PubChem CID 102135799) has the molecular formula C31H40N2O2 and a molecular weight of 472.67 g/mol. Its IUPAC name is 4-[(S)-1-adamantylmethoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline.

Molecular Properties

• Compound Name: 4-[(S)-1-adamantylmethoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline
• PubChem CID: 102135799
• Molecular Formula: C31H40N2O2
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.31
• IUPAC Name: 4-[(S)-1-adamantylmethoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OCC12CC3CC(CC(C3)C1)C2)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C31H40N2O2/c1-3-23-18-33-9-7-24(23)13-29(33)30(26-6-8-32-28-5-4-25(34-2)14-27(26)28)35-19-31-15-20-10-21(16-31)12-22(11-20)17-31/h3-6,8,14,20-24,29-30H,1,7,9-13,15-19H2,2H3/t20?,21?,22?,23-,24-,29+,30-,31?/m0/s1
• InChIKey: OESAFKNJVKBBKD-YLBTYDRESA-N
• XLogP: 6.41
• TPSA: 34.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-1-adamantylmethoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?

The IUPAC name of 4-[(S)-1-adamantylmethoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline (CID 102135799) is 4-[(S)-1-adamantylmethoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline.

What is the SMILES notation for 4-[(S)-1-adamantylmethoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?

The canonical SMILES for 4-[(S)-1-adamantylmethoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OCC12CC3CC(CC(C3)C1)C2)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 4-[(S)-1-adamantylmethoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?

The InChIKey is OESAFKNJVKBBKD-YLBTYDRESA-N. The full InChI is InChI=1S/C31H40N2O2/c1-3-23-18-33-9-7-24(23)13-29(33)30(26-6-8-32-28-5-4-25(34-2)14-27(26)28)35-19-31-15-20-10-21(16-31)12-22(11-20)17-31/h3-6,8,14,20-24,29-30H,1,7,9-13,15-19H2,2H3/t20?,21?,22?,23-,24-,29+,30-,31?/m0/s1.

What are the key properties of 4-[(S)-1-adamantylmethoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?

4-[(S)-1-adamantylmethoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline has a molecular weight of 472.67 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(S)-1-adamantylmethoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline is sourced from PubChem (CID 102135799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).