8-heptoxy-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C32H37NO2 — CID 17241180

About 8-heptoxy-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

8-heptoxy-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17241180) has the molecular formula C32H37NO2 and a molecular weight of 467.65 g/mol. Its IUPAC name is 8-heptoxy-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 8-heptoxy-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17241180
• Molecular Formula: C32H37NO2
• Molecular Weight: 467.65 g/mol
• Exact Mass: 467.28
• IUPAC Name: 8-heptoxy-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: CCCCCCCOc1ccc2c(c1)C1C=CCC1C(c1ccccc1OCc1ccccc1)N2
• InChI: InChI=1S/C32H37NO2/c1-2-3-4-5-11-21-34-25-19-20-30-29(22-25)26-16-12-17-27(26)32(33-30)28-15-9-10-18-31(28)35-23-24-13-7-6-8-14-24/h6-10,12-16,18-20,22,26-27,32-33H,2-5,11,17,21,23H2,1H3
• InChIKey: LOSCLZOTXRXHNL-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.65
LogP ≤ 5	8.44
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-heptoxy-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 8-heptoxy-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17241180) is 8-heptoxy-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 8-heptoxy-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 8-heptoxy-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCCCCCCOc1ccc2c(c1)C1C=CCC1C(c1ccccc1OCc1ccccc1)N2.

What is the InChIKey of 8-heptoxy-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is LOSCLZOTXRXHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO2/c1-2-3-4-5-11-21-34-25-19-20-30-29(22-25)26-16-12-17-27(26)32(33-30)28-15-9-10-18-31(28)35-23-24-13-7-6-8-14-24/h6-10,12-16,18-20,22,26-27,32-33H,2-5,11,17,21,23H2,1H3.

What are the key properties of 8-heptoxy-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

8-heptoxy-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 467.65 g/mol, XLogP of 8.44, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-heptoxy-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17241180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).