methyl (3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate

C21H19BrClNO3 — CID 126170228

About methyl (3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate

methyl (3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate (PubChem CID 126170228) has the molecular formula C21H19BrClNO3 and a molecular weight of 448.74 g/mol. Its IUPAC name is methyl (3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: methyl (3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
• PubChem CID: 126170228
• Molecular Formula: C21H19BrClNO3
• Molecular Weight: 448.74 g/mol
• Exact Mass: 447.02
• IUPAC Name: methyl (3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-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](c1cc(Br)ccc1OC)N2
• InChI: InChI=1S/C21H19BrClNO3/c1-26-17-9-6-11(22)10-15(17)19-13-5-3-4-12(13)18-14(21(25)27-2)7-8-16(23)20(18)24-19/h3-4,6-10,12-13,19,24H,5H2,1-2H3/t12-,13-,19+/m1/s1
• InChIKey: ACNJSLPWTUHKOZ-VPZZIHKRSA-N
• XLogP: 5.72
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.74
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(5-bromo-2-methoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?

The IUPAC name of methyl (3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate (CID 126170228) is methyl (3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate.

What is the SMILES notation for methyl (3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?

The canonical SMILES for methyl (3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-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](c1cc(Br)ccc1OC)N2.

What is the InChIKey of methyl (3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?

The InChIKey is ACNJSLPWTUHKOZ-VPZZIHKRSA-N. The full InChI is InChI=1S/C21H19BrClNO3/c1-26-17-9-6-11(22)10-15(17)19-13-5-3-4-12(13)18-14(21(25)27-2)7-8-16(23)20(18)24-19/h3-4,6-10,12-13,19,24H,5H2,1-2H3/t12-,13-,19+/m1/s1.

What are the key properties of methyl (3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?

methyl (3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate has a molecular weight of 448.74 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate is sourced from PubChem (CID 126170228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).