(3aS,4S,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H19BrClNO2 — CID 94842623

About (3aS,4S,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 94842623) has the molecular formula C20H19BrClNO2 and a molecular weight of 420.73 g/mol. Its IUPAC name is (3aS,4S,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4S,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 94842623
• Molecular Formula: C20H19BrClNO2
• Molecular Weight: 420.73 g/mol
• Exact Mass: 419.03
• IUPAC Name: (3aS,4S,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc([C@H]2Nc3c(Cl)cccc3[C@@H]3C=CC[C@H]23)cc(Br)c1OC
• InChI: InChI=1S/C20H19BrClNO2/c1-24-17-10-11(9-15(21)20(17)25-2)18-13-6-3-5-12(13)14-7-4-8-16(22)19(14)23-18/h3-5,7-10,12-13,18,23H,6H2,1-2H3/t12-,13+,18-/m1/s1
• InChIKey: OTACQGMJJDPBBO-FHSNZYRGSA-N
• XLogP: 5.95
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.73
LogP ≤ 5	5.95
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4S,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 94842623) is (3aS,4S,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aS,4S,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@H]2Nc3c(Cl)cccc3[C@@H]3C=CC[C@H]23)cc(Br)c1OC.

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

The InChIKey is OTACQGMJJDPBBO-FHSNZYRGSA-N. The full InChI is InChI=1S/C20H19BrClNO2/c1-24-17-10-11(9-15(21)20(17)25-2)18-13-6-3-5-12(13)14-7-4-8-16(22)19(14)23-18/h3-5,7-10,12-13,18,23H,6H2,1-2H3/t12-,13+,18-/m1/s1.

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

(3aS,4S,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 420.73 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 94842623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).