8-bromo-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C21H22BrNO3 — CID 17236876

About 8-bromo-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

8-bromo-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17236876) has the molecular formula C21H22BrNO3 and a molecular weight of 416.32 g/mol. Its IUPAC name is 8-bromo-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 8-bromo-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17236876
• Molecular Formula: C21H22BrNO3
• Molecular Weight: 416.32 g/mol
• Exact Mass: 415.08
• IUPAC Name: 8-bromo-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc(C2Nc3ccc(Br)cc3C3C=CCC32)cc(OC)c1OC
• InChI: InChI=1S/C21H22BrNO3/c1-24-18-9-12(10-19(25-2)21(18)26-3)20-15-6-4-5-14(15)16-11-13(22)7-8-17(16)23-20/h4-5,7-11,14-15,20,23H,6H2,1-3H3
• InChIKey: OWFLNCQFUNDERZ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.32
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 8-bromo-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 8-bromo-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17236876) is 8-bromo-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for 8-bromo-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc(C2Nc3ccc(Br)cc3C3C=CCC32)cc(OC)c1OC.

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

The InChIKey is OWFLNCQFUNDERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO3/c1-24-18-9-12(10-19(25-2)21(18)26-3)20-15-6-4-5-14(15)16-11-13(22)7-8-17(16)23-20/h4-5,7-11,14-15,20,23H,6H2,1-3H3.

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

8-bromo-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 416.32 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17236876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).