8-(2-phenoxyethoxy)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C25H24N2O2 — CID 17243221

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

8-(2-phenoxyethoxy)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17243221) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 8-(2-phenoxyethoxy)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 8-(2-phenoxyethoxy)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17243221
• Molecular Formula: C25H24N2O2
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.18
• IUPAC Name: 8-(2-phenoxyethoxy)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: C1=CC2c3cc(OCCOc4ccccc4)ccc3NC(c3cccnc3)C2C1
• InChI: InChI=1S/C25H24N2O2/c1-2-7-19(8-3-1)28-14-15-29-20-11-12-24-23(16-20)21-9-4-10-22(21)25(27-24)18-6-5-13-26-17-18/h1-9,11-13,16-17,21-22,25,27H,10,14-15H2
• InChIKey: COJJJUUWMZDSGF-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 43.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(2-phenoxyethoxy)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 8-(2-phenoxyethoxy)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17243221) is 8-(2-phenoxyethoxy)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for 8-(2-phenoxyethoxy)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is C1=CC2c3cc(OCCOc4ccccc4)ccc3NC(c3cccnc3)C2C1.

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

The InChIKey is COJJJUUWMZDSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-2-7-19(8-3-1)28-14-15-29-20-11-12-24-23(16-20)21-9-4-10-22(21)25(27-24)18-6-5-13-26-17-18/h1-9,11-13,16-17,21-22,25,27H,10,14-15H2.

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

8-(2-phenoxyethoxy)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 384.48 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-phenoxyethoxy)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17243221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).