4-(5-bromo-2-hydroxyphenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C27H25BrN2O2 — CID 17238819

About 4-(5-bromo-2-hydroxyphenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

4-(5-bromo-2-hydroxyphenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17238819) has the molecular formula C27H25BrN2O2 and a molecular weight of 489.41 g/mol. Its IUPAC name is 4-(5-bromo-2-hydroxyphenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-(5-bromo-2-hydroxyphenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17238819
• Molecular Formula: C27H25BrN2O2
• Molecular Weight: 489.41 g/mol
• Exact Mass: 488.11
• IUPAC Name: 4-(5-bromo-2-hydroxyphenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: CCN(C(=O)c1cccc2c1NC(c1cc(Br)ccc1O)C1CC=CC21)c1ccccc1
• InChI: InChI=1S/C27H25BrN2O2/c1-2-30(18-8-4-3-5-9-18)27(32)22-13-7-12-20-19-10-6-11-21(19)26(29-25(20)22)23-16-17(28)14-15-24(23)31/h3-10,12-16,19,21,26,29,31H,2,11H2,1H3
• InChIKey: ARHUZLBCJUNTRK-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.41
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-hydroxyphenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of 4-(5-bromo-2-hydroxyphenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17238819) is 4-(5-bromo-2-hydroxyphenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

What is the SMILES notation for 4-(5-bromo-2-hydroxyphenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The canonical SMILES for 4-(5-bromo-2-hydroxyphenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is CCN(C(=O)c1cccc2c1NC(c1cc(Br)ccc1O)C1CC=CC21)c1ccccc1.

What is the InChIKey of 4-(5-bromo-2-hydroxyphenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The InChIKey is ARHUZLBCJUNTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O2/c1-2-30(18-8-4-3-5-9-18)27(32)22-13-7-12-20-19-10-6-11-21(19)26(29-25(20)22)23-16-17(28)14-15-24(23)31/h3-10,12-16,19,21,26,29,31H,2,11H2,1H3.

What are the key properties of 4-(5-bromo-2-hydroxyphenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

4-(5-bromo-2-hydroxyphenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 489.41 g/mol, XLogP of 6.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-bromo-2-hydroxyphenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17238819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).