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

C26H24BrNO2 — CID 126175166

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

(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126175166) has the molecular formula C26H24BrNO2 and a molecular weight of 462.39 g/mol. Its IUPAC name is (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126175166
• Molecular Formula: C26H24BrNO2
• Molecular Weight: 462.39 g/mol
• Exact Mass: 461.10
• IUPAC Name: (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc([C@@H]2Nc3ccc(-c4ccccc4)cc3[C@@H]3C=CC[C@H]32)cc(Br)c1OC
• InChI: InChI=1S/C26H24BrNO2/c1-29-24-15-18(14-22(27)26(24)30-2)25-20-10-6-9-19(20)21-13-17(11-12-23(21)28-25)16-7-4-3-5-8-16/h3-9,11-15,19-20,25,28H,10H2,1-2H3/t19-,20-,25+/m1/s1
• InChIKey: OFIOFGCKDFEYTD-FHAGJXEFSA-N
• XLogP: 6.96
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.39
LogP ≤ 5	6.96
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 (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126175166) is (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@@H]2Nc3ccc(-c4ccccc4)cc3[C@@H]3C=CC[C@H]32)cc(Br)c1OC.

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

The InChIKey is OFIOFGCKDFEYTD-FHAGJXEFSA-N. The full InChI is InChI=1S/C26H24BrNO2/c1-29-24-15-18(14-22(27)26(24)30-2)25-20-10-6-9-19(20)21-13-17(11-12-23(21)28-25)16-7-4-3-5-8-16/h3-9,11-15,19-20,25,28H,10H2,1-2H3/t19-,20-,25+/m1/s1.

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

(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 462.39 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126175166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).