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

C19H18BrNO — CID 6982563

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

(3aR,4S,9bR)-4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 6982563) has the molecular formula C19H18BrNO and a molecular weight of 356.26 g/mol. Its IUPAC name is (3aR,4S,9bR)-4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4S,9bR)-4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 6982563
• Molecular Formula: C19H18BrNO
• Molecular Weight: 356.26 g/mol
• Exact Mass: 355.06
• IUPAC Name: (3aR,4S,9bR)-4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cccc2c1N[C@H](c1cccc(Br)c1)[C@@H]1CC=C[C@@H]21
• InChI: InChI=1S/C19H18BrNO/c1-22-17-10-4-9-16-14-7-3-8-15(14)18(21-19(16)17)12-5-2-6-13(20)11-12/h2-7,9-11,14-15,18,21H,8H2,1H3/t14-,15-,18-/m1/s1
• InChIKey: ZKVRMLMCPYWBNJ-IIDMSEBBSA-N
• XLogP: 5.28
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.26
LogP ≤ 5	5.28
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-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4S,9bR)-4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 6982563) is (3aR,4S,9bR)-4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aR,4S,9bR)-4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cccc2c1N[C@H](c1cccc(Br)c1)[C@@H]1CC=C[C@@H]21.

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

The InChIKey is ZKVRMLMCPYWBNJ-IIDMSEBBSA-N. The full InChI is InChI=1S/C19H18BrNO/c1-22-17-10-4-9-16-14-7-3-8-15(14)18(21-19(16)17)12-5-2-6-13(20)11-12/h2-7,9-11,14-15,18,21H,8H2,1H3/t14-,15-,18-/m1/s1.

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

(3aR,4S,9bR)-4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 356.26 g/mol, XLogP of 5.28, 2 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-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 6982563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).