(3aS,4R,9bR)-4-(4-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H20ClN — CID 124677787

About (3aS,4R,9bR)-4-(4-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-4-(4-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 124677787) has the molecular formula C20H20ClN and a molecular weight of 309.84 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(4-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bR)-4-(4-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 124677787
• Molecular Formula: C20H20ClN
• Molecular Weight: 309.84 g/mol
• Exact Mass: 309.13
• IUPAC Name: (3aS,4R,9bR)-4-(4-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1ccc2c(c1C)N[C@@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@@H]21
• InChI: InChI=1S/C20H20ClN/c1-12-6-11-18-16-4-3-5-17(16)20(22-19(18)13(12)2)14-7-9-15(21)10-8-14/h3-4,6-11,16-17,20,22H,5H2,1-2H3/t16-,17+,20+/m1/s1
• InChIKey: DIEHANJQXKKANG-UWVAXJGDSA-N
• XLogP: 5.78
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	309.84
LogP ≤ 5	5.78
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-4-(4-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bR)-4-(4-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 124677787) is (3aS,4R,9bR)-4-(4-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4R,9bR)-4-(4-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4R,9bR)-4-(4-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccc2c(c1C)N[C@@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@@H]21.

What is the InChIKey of (3aS,4R,9bR)-4-(4-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is DIEHANJQXKKANG-UWVAXJGDSA-N. The full InChI is InChI=1S/C20H20ClN/c1-12-6-11-18-16-4-3-5-17(16)20(22-19(18)13(12)2)14-7-9-15(21)10-8-14/h3-4,6-11,16-17,20,22H,5H2,1-2H3/t16-,17+,20+/m1/s1.

What are the key properties of (3aS,4R,9bR)-4-(4-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4R,9bR)-4-(4-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 309.84 g/mol, XLogP of 5.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9bR)-4-(4-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 124677787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).