methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

C20H18BrNO2 — CID 6559759

About methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (PubChem CID 6559759) has the molecular formula C20H18BrNO2 and a molecular weight of 384.27 g/mol. Its IUPAC name is methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
• PubChem CID: 6559759
• Molecular Formula: C20H18BrNO2
• Molecular Weight: 384.27 g/mol
• Exact Mass: 383.05
• IUPAC Name: methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
• SMILES: COC(=O)c1cccc2c1N[C@@H](c1ccccc1Br)[C@H]1CC=C[C@@H]21
• InChI: InChI=1S/C20H18BrNO2/c1-24-20(23)16-10-5-9-14-12-7-4-8-13(12)18(22-19(14)16)15-6-2-3-11-17(15)21/h2-7,9-13,18,22H,8H2,1H3/t12-,13+,18-/m1/s1
• InChIKey: MBPGNCAYMOGHPH-FHSNZYRGSA-N
• XLogP: 5.06
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.27
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?

The IUPAC name of methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (CID 6559759) is methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.

What is the SMILES notation for methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?

The canonical SMILES for methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is COC(=O)c1cccc2c1N[C@@H](c1ccccc1Br)[C@H]1CC=C[C@@H]21.

What is the InChIKey of methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?

The InChIKey is MBPGNCAYMOGHPH-FHSNZYRGSA-N. The full InChI is InChI=1S/C20H18BrNO2/c1-24-20(23)16-10-5-9-14-12-7-4-8-13(12)18(22-19(14)16)15-6-2-3-11-17(15)21/h2-7,9-13,18,22H,8H2,1H3/t12-,13+,18-/m1/s1.

What are the key properties of methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?

methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is sourced from PubChem (CID 6559759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).