(3aS,4S,9bR)-4-(2-chlorophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H20ClN — CID 29122092

About (3aS,4S,9bR)-4-(2-chlorophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bR)-4-(2-chlorophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 29122092) has the molecular formula C20H20ClN and a molecular weight of 309.84 g/mol. Its IUPAC name is (3aS,4S,9bR)-4-(2-chlorophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4S,9bR)-4-(2-chlorophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 29122092
• Molecular Formula: C20H20ClN
• Molecular Weight: 309.84 g/mol
• Exact Mass: 309.13
• IUPAC Name: (3aS,4S,9bR)-4-(2-chlorophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1ccc(C)c2c1N[C@H](c1ccccc1Cl)[C@H]1CC=C[C@@H]21
• InChI: InChI=1S/C20H20ClN/c1-12-10-11-13(2)19-18(12)14-7-5-8-15(14)20(22-19)16-6-3-4-9-17(16)21/h3-7,9-11,14-15,20,22H,8H2,1-2H3/t14-,15+,20+/m1/s1
• InChIKey: NKNURLXYMJYPOI-SIFCLUCFSA-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,4S,9bR)-4-(2-chlorophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4S,9bR)-4-(2-chlorophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 29122092) is (3aS,4S,9bR)-4-(2-chlorophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4S,9bR)-4-(2-chlorophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4S,9bR)-4-(2-chlorophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccc(C)c2c1N[C@H](c1ccccc1Cl)[C@H]1CC=C[C@@H]21.

What is the InChIKey of (3aS,4S,9bR)-4-(2-chlorophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is NKNURLXYMJYPOI-SIFCLUCFSA-N. The full InChI is InChI=1S/C20H20ClN/c1-12-10-11-13(2)19-18(12)14-7-5-8-15(14)20(22-19)16-6-3-4-9-17(16)21/h3-7,9-11,14-15,20,22H,8H2,1-2H3/t14-,15+,20+/m1/s1.

What are the key properties of (3aS,4S,9bR)-4-(2-chlorophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4S,9bR)-4-(2-chlorophenyl)-6,9-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,4S,9bR)-4-(2-chlorophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 29122092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).