(3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H20INO2 — CID 124678052

About (3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 124678052) has the molecular formula C20H20INO2 and a molecular weight of 433.29 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 124678052
• Molecular Formula: C20H20INO2
• Molecular Weight: 433.29 g/mol
• Exact Mass: 433.05
• IUPAC Name: (3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1ccc([C@@H]2Nc3ccc(I)cc3[C@@H]3C=CC[C@@H]32)cc1OC
• InChI: InChI=1S/C20H20INO2/c1-23-18-9-6-12(10-19(18)24-2)20-15-5-3-4-14(15)16-11-13(21)7-8-17(16)22-20/h3-4,6-11,14-15,20,22H,5H2,1-2H3/t14-,15+,20+/m1/s1
• InChIKey: RJWSLZOBEJBVOF-SIFCLUCFSA-N
• XLogP: 5.13
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.29
LogP ≤ 5	5.13
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 124678052) is (3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc([C@@H]2Nc3ccc(I)cc3[C@@H]3C=CC[C@@H]32)cc1OC.

What is the InChIKey of (3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is RJWSLZOBEJBVOF-SIFCLUCFSA-N. The full InChI is InChI=1S/C20H20INO2/c1-23-18-9-6-12(10-19(18)24-2)20-15-5-3-4-14(15)16-11-13(21)7-8-17(16)22-20/h3-4,6-11,14-15,20,22H,5H2,1-2H3/t14-,15+,20+/m1/s1.

What are the key properties of (3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 433.29 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 124678052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).