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

C20H17BrClNO2 — CID 99117292

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

methyl (3aS,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate (PubChem CID 99117292) has the molecular formula C20H17BrClNO2 and a molecular weight of 418.72 g/mol. Its IUPAC name is methyl (3aS,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: methyl (3aS,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
• PubChem CID: 99117292
• Molecular Formula: C20H17BrClNO2
• Molecular Weight: 418.72 g/mol
• Exact Mass: 417.01
• IUPAC Name: methyl (3aS,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
• SMILES: COC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(Br)c1)N2
• InChI: InChI=1S/C20H17BrClNO2/c1-25-20(24)15-8-9-16(22)19-17(15)13-6-3-7-14(13)18(23-19)11-4-2-5-12(21)10-11/h2-6,8-10,13-14,18,23H,7H2,1H3/t13-,14+,18-/m1/s1
• InChIKey: DNPKSKJFPIKADE-QWQRMKEZSA-N
• XLogP: 5.72
• 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	418.72
LogP ≤ 5	5.72
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,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?

The IUPAC name of methyl (3aS,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate (CID 99117292) is methyl (3aS,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate.

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

The canonical SMILES for methyl (3aS,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate is COC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(Br)c1)N2.

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

The InChIKey is DNPKSKJFPIKADE-QWQRMKEZSA-N. The full InChI is InChI=1S/C20H17BrClNO2/c1-25-20(24)15-8-9-16(22)19-17(15)13-6-3-7-14(13)18(23-19)11-4-2-5-12(21)10-11/h2-6,8-10,13-14,18,23H,7H2,1H3/t13-,14+,18-/m1/s1.

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

methyl (3aS,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate has a molecular weight of 418.72 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate is sourced from PubChem (CID 99117292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).