4-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol

C33H32N2O2 — CID 16680455

About 4-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol

4-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol (PubChem CID 16680455) has the molecular formula C33H32N2O2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 4-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol.

Molecular Properties

• Compound Name: 4-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol
• PubChem CID: 16680455
• Molecular Formula: C33H32N2O2
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.25
• IUPAC Name: 4-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Oc1cc2ccccc2c2ccccc12)c1ccnc2ccc(O)cc12
• InChI: InChI=1S/C33H32N2O2/c1-2-21-20-35-16-14-22(21)17-31(35)33(28-13-15-34-30-12-11-24(36)19-29(28)30)37-32-18-23-7-3-4-8-25(23)26-9-5-6-10-27(26)32/h3-13,15,18-19,21-22,31,33,36H,2,14,16-17,20H2,1H3/t21-,22-,31+,33+/m0/s1
• InChIKey: OVOHVXCZSNSNOD-UYYRXMEJSA-N
• XLogP: 7.49
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol?

The IUPAC name of 4-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol (CID 16680455) is 4-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol.

What is the SMILES notation for 4-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol?

The canonical SMILES for 4-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol is CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Oc1cc2ccccc2c2ccccc12)c1ccnc2ccc(O)cc12.

What is the InChIKey of 4-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol?

The InChIKey is OVOHVXCZSNSNOD-UYYRXMEJSA-N. The full InChI is InChI=1S/C33H32N2O2/c1-2-21-20-35-16-14-22(21)17-31(35)33(28-13-15-34-30-12-11-24(36)19-29(28)30)37-32-18-23-7-3-4-8-25(23)26-9-5-6-10-27(26)32/h3-13,15,18-19,21-22,31,33,36H,2,14,16-17,20H2,1H3/t21-,22-,31+,33+/m0/s1.

What are the key properties of 4-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol?

4-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol has a molecular weight of 488.63 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol is sourced from PubChem (CID 16680455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).