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

C21H20BrNO2 — CID 7316616

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

methyl (3aR,4S,9bR)-4-(4-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate (PubChem CID 7316616) has the molecular formula C21H20BrNO2 and a molecular weight of 398.30 g/mol. Its IUPAC name is methyl (3aR,4S,9bR)-4-(4-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: methyl (3aR,4S,9bR)-4-(4-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
• PubChem CID: 7316616
• Molecular Formula: C21H20BrNO2
• Molecular Weight: 398.30 g/mol
• Exact Mass: 397.07
• IUPAC Name: methyl (3aR,4S,9bR)-4-(4-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
• SMILES: COC(=O)c1ccc(C)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2
• InChI: InChI=1S/C21H20BrNO2/c1-12-6-11-17(21(24)25-2)18-15-4-3-5-16(15)20(23-19(12)18)13-7-9-14(22)10-8-13/h3-4,6-11,15-16,20,23H,5H2,1-2H3/t15-,16-,20-/m1/s1
• InChIKey: FHZOQPDFTUUOAY-JXXFODFXSA-N
• XLogP: 5.37
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.30
LogP ≤ 5	5.37
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 (3aR,4S,9bR)-4-(4-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?

The IUPAC name of methyl (3aR,4S,9bR)-4-(4-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate (CID 7316616) is methyl (3aR,4S,9bR)-4-(4-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate.

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

The canonical SMILES for methyl (3aR,4S,9bR)-4-(4-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate is COC(=O)c1ccc(C)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2.

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

The InChIKey is FHZOQPDFTUUOAY-JXXFODFXSA-N. The full InChI is InChI=1S/C21H20BrNO2/c1-12-6-11-17(21(24)25-2)18-15-4-3-5-16(15)20(23-19(12)18)13-7-9-14(22)10-8-13/h3-4,6-11,15-16,20,23H,5H2,1-2H3/t15-,16-,20-/m1/s1.

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

methyl (3aR,4S,9bR)-4-(4-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate has a molecular weight of 398.30 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,4S,9bR)-4-(4-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate is sourced from PubChem (CID 7316616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).