4-[(R)-[(5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]-6-methoxyquinoline

C34H34N2O2 — CID 172897608

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

4-[(R)-[(5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]-6-methoxyquinoline (PubChem CID 172897608) has the molecular formula C34H34N2O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 4-[(R)-[(5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]-6-methoxyquinoline.

Molecular Properties

• Compound Name: 4-[(R)-[(5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]-6-methoxyquinoline
• PubChem CID: 172897608
• Molecular Formula: C34H34N2O2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.26
• IUPAC Name: 4-[(R)-[(5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]-6-methoxyquinoline
• SMILES: CC[C@H]1CN2CCC1CC2[C@H](Oc1cc2ccccc2c2ccccc12)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C34H34N2O2/c1-3-22-21-36-17-15-23(22)18-32(36)34(29-14-16-35-31-13-12-25(37-2)20-30(29)31)38-33-19-24-8-4-5-9-26(24)27-10-6-7-11-28(27)33/h4-14,16,19-20,22-23,32,34H,3,15,17-18,21H2,1-2H3/t22-,23?,32?,34+/m0/s1
• InChIKey: TWOVHUYOMTVDRB-OPZQWELPSA-N
• XLogP: 7.79
• TPSA: 34.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
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)-[(5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]-6-methoxyquinoline?

The IUPAC name of 4-[(R)-[(5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]-6-methoxyquinoline (CID 172897608) is 4-[(R)-[(5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]-6-methoxyquinoline.

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

The canonical SMILES for 4-[(R)-[(5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]-6-methoxyquinoline is CC[C@H]1CN2CCC1CC2[C@H](Oc1cc2ccccc2c2ccccc12)c1ccnc2ccc(OC)cc12.

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

The InChIKey is TWOVHUYOMTVDRB-OPZQWELPSA-N. The full InChI is InChI=1S/C34H34N2O2/c1-3-22-21-36-17-15-23(22)18-32(36)34(29-14-16-35-31-13-12-25(37-2)20-30(29)31)38-33-19-24-8-4-5-9-26(24)27-10-6-7-11-28(27)33/h4-14,16,19-20,22-23,32,34H,3,15,17-18,21H2,1-2H3/t22-,23?,32?,34+/m0/s1.

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

4-[(R)-[(5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]-6-methoxyquinoline has a molecular weight of 502.66 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[(5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]-6-methoxyquinoline is sourced from PubChem (CID 172897608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).