4-[(S)-[6-[(1R)-1-anthracen-1-yl-2,2-dimethylpropoxy]pyridazin-3-yl]oxy-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline

C43H46N4O3 — CID 11028761

About 4-[(S)-[6-[(1R)-1-anthracen-1-yl-2,2-dimethylpropoxy]pyridazin-3-yl]oxy-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline

4-[(S)-[6-[(1R)-1-anthracen-1-yl-2,2-dimethylpropoxy]pyridazin-3-yl]oxy-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline (PubChem CID 11028761) has the molecular formula C43H46N4O3 and a molecular weight of 666.87 g/mol. Its IUPAC name is 4-[(S)-[6-[(1R)-1-anthracen-1-yl-2,2-dimethylpropoxy]pyridazin-3-yl]oxy-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline.

Molecular Properties

• Compound Name: 4-[(S)-[6-[(1R)-1-anthracen-1-yl-2,2-dimethylpropoxy]pyridazin-3-yl]oxy-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline
• PubChem CID: 11028761
• Molecular Formula: C43H46N4O3
• Molecular Weight: 666.87 g/mol
• Exact Mass: 666.36
• IUPAC Name: 4-[(S)-[6-[(1R)-1-anthracen-1-yl-2,2-dimethylpropoxy]pyridazin-3-yl]oxy-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](Oc1ccc(O[C@@H](c2cccc3cc4ccccc4cc23)C(C)(C)C)nn1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C43H46N4O3/c1-6-27-26-47-21-19-30(27)24-38(47)41(33-18-20-44-37-15-14-32(48-5)25-36(33)37)49-39-16-17-40(46-45-39)50-42(43(2,3)4)34-13-9-12-31-22-28-10-7-8-11-29(28)23-35(31)34/h7-18,20,22-23,25,27,30,38,41-42H,6,19,21,24,26H2,1-5H3/t27-,30-,38+,41-,42-/m0/s1
• InChIKey: TUANGHFOGXRKIC-HUFIGIOWSA-N
• XLogP: 9.75
• TPSA: 69.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.87
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-[6-[(1R)-1-anthracen-1-yl-2,2-dimethylpropoxy]pyridazin-3-yl]oxy-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?

The IUPAC name of 4-[(S)-[6-[(1R)-1-anthracen-1-yl-2,2-dimethylpropoxy]pyridazin-3-yl]oxy-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline (CID 11028761) is 4-[(S)-[6-[(1R)-1-anthracen-1-yl-2,2-dimethylpropoxy]pyridazin-3-yl]oxy-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline.

What is the SMILES notation for 4-[(S)-[6-[(1R)-1-anthracen-1-yl-2,2-dimethylpropoxy]pyridazin-3-yl]oxy-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?

The canonical SMILES for 4-[(S)-[6-[(1R)-1-anthracen-1-yl-2,2-dimethylpropoxy]pyridazin-3-yl]oxy-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline is CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](Oc1ccc(O[C@@H](c2cccc3cc4ccccc4cc23)C(C)(C)C)nn1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 4-[(S)-[6-[(1R)-1-anthracen-1-yl-2,2-dimethylpropoxy]pyridazin-3-yl]oxy-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?

The InChIKey is TUANGHFOGXRKIC-HUFIGIOWSA-N. The full InChI is InChI=1S/C43H46N4O3/c1-6-27-26-47-21-19-30(27)24-38(47)41(33-18-20-44-37-15-14-32(48-5)25-36(33)37)49-39-16-17-40(46-45-39)50-42(43(2,3)4)34-13-9-12-31-22-28-10-7-8-11-29(28)23-35(31)34/h7-18,20,22-23,25,27,30,38,41-42H,6,19,21,24,26H2,1-5H3/t27-,30-,38+,41-,42-/m0/s1.

What are the key properties of 4-[(S)-[6-[(1R)-1-anthracen-1-yl-2,2-dimethylpropoxy]pyridazin-3-yl]oxy-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?

4-[(S)-[6-[(1R)-1-anthracen-1-yl-2,2-dimethylpropoxy]pyridazin-3-yl]oxy-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline has a molecular weight of 666.87 g/mol, XLogP of 9.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(S)-[6-[(1R)-1-anthracen-1-yl-2,2-dimethylpropoxy]pyridazin-3-yl]oxy-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline is sourced from PubChem (CID 11028761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).