4-[(S)-anthracen-9-ylmethoxy-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol

C34H32N2O2 — CID 164681191

About 4-[(S)-anthracen-9-ylmethoxy-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol

4-[(S)-anthracen-9-ylmethoxy-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol (PubChem CID 164681191) has the molecular formula C34H32N2O2 and a molecular weight of 500.64 g/mol. Its IUPAC name is 4-[(S)-anthracen-9-ylmethoxy-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol.

Molecular Properties

• Compound Name: 4-[(S)-anthracen-9-ylmethoxy-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol
• PubChem CID: 164681191
• Molecular Formula: C34H32N2O2
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.25
• IUPAC Name: 4-[(S)-anthracen-9-ylmethoxy-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol
• SMILES: C=CC1CN2CCC1C[C@@H]2[C@@H](OCc1c2ccccc2cc2ccccc12)c1ccnc2ccc(O)cc12
• InChI: InChI=1S/C34H32N2O2/c1-2-22-20-36-16-14-23(22)18-33(36)34(29-13-15-35-32-12-11-26(37)19-30(29)32)38-21-31-27-9-5-3-7-24(27)17-25-8-4-6-10-28(25)31/h2-13,15,17,19,22-23,33-34,37H,1,14,16,18,20-21H2/t22?,23?,33-,34+/m1/s1
• InChIKey: WBYFLUOCEBOKRM-KQDLNTTESA-N
• XLogP: 7.40
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-anthracen-9-ylmethoxy-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol?

The IUPAC name of 4-[(S)-anthracen-9-ylmethoxy-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol (CID 164681191) is 4-[(S)-anthracen-9-ylmethoxy-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol.

What is the SMILES notation for 4-[(S)-anthracen-9-ylmethoxy-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol?

The canonical SMILES for 4-[(S)-anthracen-9-ylmethoxy-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol is C=CC1CN2CCC1C[C@@H]2[C@@H](OCc1c2ccccc2cc2ccccc12)c1ccnc2ccc(O)cc12.

What is the InChIKey of 4-[(S)-anthracen-9-ylmethoxy-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol?

The InChIKey is WBYFLUOCEBOKRM-KQDLNTTESA-N. The full InChI is InChI=1S/C34H32N2O2/c1-2-22-20-36-16-14-23(22)18-33(36)34(29-13-15-35-32-12-11-26(37)19-30(29)32)38-21-31-27-9-5-3-7-24(27)17-25-8-4-6-10-28(25)31/h2-13,15,17,19,22-23,33-34,37H,1,14,16,18,20-21H2/t22?,23?,33-,34+/m1/s1.

What are the key properties of 4-[(S)-anthracen-9-ylmethoxy-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol?

4-[(S)-anthracen-9-ylmethoxy-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol has a molecular weight of 500.64 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(S)-anthracen-9-ylmethoxy-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol is sourced from PubChem (CID 164681191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).