(3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H20BrNO — CID 126161447

About (3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126161447) has the molecular formula C20H20BrNO and a molecular weight of 370.29 g/mol. Its IUPAC name is (3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126161447
• Molecular Formula: C20H20BrNO
• Molecular Weight: 370.29 g/mol
• Exact Mass: 369.07
• IUPAC Name: (3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: CCOc1cccc2c1N[C@H](c1cccc(Br)c1)[C@@H]1CC=C[C@@H]21
• InChI: InChI=1S/C20H20BrNO/c1-2-23-18-11-5-10-17-15-8-4-9-16(15)19(22-20(17)18)13-6-3-7-14(21)12-13/h3-8,10-12,15-16,19,22H,2,9H2,1H3/t15-,16-,19-/m1/s1
• InChIKey: CIYZEXHMWSMHBL-GPMSIDNRSA-N
• XLogP: 5.67
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.29
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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 (3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126161447) is (3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOc1cccc2c1N[C@H](c1cccc(Br)c1)[C@@H]1CC=C[C@@H]21.

What is the InChIKey of (3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is CIYZEXHMWSMHBL-GPMSIDNRSA-N. The full InChI is InChI=1S/C20H20BrNO/c1-2-23-18-11-5-10-17-15-8-4-9-16(15)19(22-20(17)18)13-6-3-7-14(21)12-13/h3-8,10-12,15-16,19,22H,2,9H2,1H3/t15-,16-,19-/m1/s1.

What are the key properties of (3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 370.29 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126161447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).