(3aR,4R,9bR)-6,8,9-trichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H12Cl5N — CID 29125783

About (3aR,4R,9bR)-6,8,9-trichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-6,8,9-trichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 29125783) has the molecular formula C18H12Cl5N and a molecular weight of 419.57 g/mol. Its IUPAC name is (3aR,4R,9bR)-6,8,9-trichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bR)-6,8,9-trichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 29125783
• Molecular Formula: C18H12Cl5N
• Molecular Weight: 419.57 g/mol
• Exact Mass: 416.94
• IUPAC Name: (3aR,4R,9bR)-6,8,9-trichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Clc1cccc([C@@H]2Nc3c(Cl)cc(Cl)c(Cl)c3[C@@H]3C=CC[C@H]32)c1Cl
• InChI: InChI=1S/C18H12Cl5N/c19-11-6-2-5-10(15(11)22)17-9-4-1-3-8(9)14-16(23)12(20)7-13(21)18(14)24-17/h1-3,5-9,17,24H,4H2/t8-,9-,17-/m1/s1
• InChIKey: RYFNMXBLKQIFDF-CGMALJKESA-N
• XLogP: 7.78
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-6,8,9-trichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bR)-6,8,9-trichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 29125783) is (3aR,4R,9bR)-6,8,9-trichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4R,9bR)-6,8,9-trichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4R,9bR)-6,8,9-trichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Clc1cccc([C@@H]2Nc3c(Cl)cc(Cl)c(Cl)c3[C@@H]3C=CC[C@H]32)c1Cl.

What is the InChIKey of (3aR,4R,9bR)-6,8,9-trichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is RYFNMXBLKQIFDF-CGMALJKESA-N. The full InChI is InChI=1S/C18H12Cl5N/c19-11-6-2-5-10(15(11)22)17-9-4-1-3-8(9)14-16(23)12(20)7-13(21)18(14)24-17/h1-3,5-9,17,24H,4H2/t8-,9-,17-/m1/s1.

What are the key properties of (3aR,4R,9bR)-6,8,9-trichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4R,9bR)-6,8,9-trichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 419.57 g/mol, XLogP of 7.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bR)-6,8,9-trichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 29125783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).