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

C18H16BrN — CID 29146070

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

(3aR,4S,9bR)-6-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 29146070) has the molecular formula C18H16BrN and a molecular weight of 326.24 g/mol. Its IUPAC name is (3aR,4S,9bR)-6-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4S,9bR)-6-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 29146070
• Molecular Formula: C18H16BrN
• Molecular Weight: 326.24 g/mol
• Exact Mass: 325.05
• IUPAC Name: (3aR,4S,9bR)-6-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Brc1cccc2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@@H]21
• InChI: InChI=1S/C18H16BrN/c19-16-11-5-10-15-13-8-4-9-14(13)17(20-18(15)16)12-6-2-1-3-7-12/h1-8,10-11,13-14,17,20H,9H2/t13-,14-,17-/m1/s1
• InChIKey: CXGVSJUNEWDUKZ-CKEIUWERSA-N
• XLogP: 5.28
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	326.24
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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)-6-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4S,9bR)-6-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 29146070) is (3aR,4S,9bR)-6-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aR,4S,9bR)-6-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Brc1cccc2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@@H]21.

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

The InChIKey is CXGVSJUNEWDUKZ-CKEIUWERSA-N. The full InChI is InChI=1S/C18H16BrN/c19-16-11-5-10-15-13-8-4-9-14(13)17(20-18(15)16)12-6-2-1-3-7-12/h1-8,10-11,13-14,17,20H,9H2/t13-,14-,17-/m1/s1.

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

(3aR,4S,9bR)-6-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 326.24 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bR)-6-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 29146070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).