6-(2-ethoxyethoxy)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C25H31NO2 — CID 17239140

About 6-(2-ethoxyethoxy)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

6-(2-ethoxyethoxy)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17239140) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 6-(2-ethoxyethoxy)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 6-(2-ethoxyethoxy)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17239140
• Molecular Formula: C25H31NO2
• Molecular Weight: 377.53 g/mol
• Exact Mass: 377.24
• IUPAC Name: 6-(2-ethoxyethoxy)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: CCOCCOc1cccc2c1NC(c1ccc(C(C)C)cc1)C1CC=CC21
• InChI: InChI=1S/C25H31NO2/c1-4-27-15-16-28-23-10-6-9-22-20-7-5-8-21(20)24(26-25(22)23)19-13-11-18(12-14-19)17(2)3/h5-7,9-14,17,20-21,24,26H,4,8,15-16H2,1-3H3
• InChIKey: HNFWGWOVEWQEFD-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.53
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 6-(2-ethoxyethoxy)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 6-(2-ethoxyethoxy)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17239140) is 6-(2-ethoxyethoxy)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 6-(2-ethoxyethoxy)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 6-(2-ethoxyethoxy)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOCCOc1cccc2c1NC(c1ccc(C(C)C)cc1)C1CC=CC21.

What is the InChIKey of 6-(2-ethoxyethoxy)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is HNFWGWOVEWQEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c1-4-27-15-16-28-23-10-6-9-22-20-7-5-8-21(20)24(26-25(22)23)19-13-11-18(12-14-19)17(2)3/h5-7,9-14,17,20-21,24,26H,4,8,15-16H2,1-3H3.

What are the key properties of 6-(2-ethoxyethoxy)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

6-(2-ethoxyethoxy)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 377.53 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-ethoxyethoxy)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17239140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).