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

C19H17BrClNO — CID 7393612

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

(3aR,4R,9bR)-4-(4-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7393612) has the molecular formula C19H17BrClNO and a molecular weight of 390.71 g/mol. Its IUPAC name is (3aR,4R,9bR)-4-(4-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bR)-4-(4-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 7393612
• Molecular Formula: C19H17BrClNO
• Molecular Weight: 390.71 g/mol
• Exact Mass: 389.02
• IUPAC Name: (3aR,4R,9bR)-4-(4-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1ccc(Cl)c2c1N[C@@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@@H]21
• InChI: InChI=1S/C19H17BrClNO/c1-23-16-10-9-15(21)17-13-3-2-4-14(13)18(22-19(16)17)11-5-7-12(20)8-6-11/h2-3,5-10,13-14,18,22H,4H2,1H3/t13-,14-,18+/m1/s1
• InChIKey: OZJSNVHPBLWZER-LBTNJELSSA-N
• XLogP: 5.94
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.71
LogP ≤ 5	5.94
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,4R,9bR)-4-(4-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bR)-4-(4-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7393612) is (3aR,4R,9bR)-4-(4-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aR,4R,9bR)-4-(4-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(Cl)c2c1N[C@@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@@H]21.

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

The InChIKey is OZJSNVHPBLWZER-LBTNJELSSA-N. The full InChI is InChI=1S/C19H17BrClNO/c1-23-16-10-9-15(21)17-13-3-2-4-14(13)18(22-19(16)17)11-5-7-12(20)8-6-11/h2-3,5-10,13-14,18,22H,4H2,1H3/t13-,14-,18+/m1/s1.

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

(3aR,4R,9bR)-4-(4-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 390.71 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bR)-4-(4-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7393612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).