8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C31H35NO2 — CID 17240050

About 8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17240050) has the molecular formula C31H35NO2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17240050
• Molecular Formula: C31H35NO2
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.27
• IUPAC Name: 8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: CCCCCCOc1ccc2c(c1)C1C=CCC1C(c1ccc(OCc3ccccc3)cc1)N2
• InChI: InChI=1S/C31H35NO2/c1-2-3-4-8-20-33-26-18-19-30-29(21-26)27-12-9-13-28(27)31(32-30)24-14-16-25(17-15-24)34-22-23-10-6-5-7-11-23/h5-7,9-12,14-19,21,27-28,31-32H,2-4,8,13,20,22H2,1H3
• InChIKey: CIHCHXLHHUJLDT-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17240050) is 8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCCCCCOc1ccc2c(c1)C1C=CCC1C(c1ccc(OCc3ccccc3)cc1)N2.

What is the InChIKey of 8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is CIHCHXLHHUJLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO2/c1-2-3-4-8-20-33-26-18-19-30-29(21-26)27-12-9-13-28(27)31(32-30)24-14-16-25(17-15-24)34-22-23-10-6-5-7-11-23/h5-7,9-12,14-19,21,27-28,31-32H,2-4,8,13,20,22H2,1H3.

What are the key properties of 8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 453.63 g/mol, XLogP of 8.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17240050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).