6,8-dichloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C21H21Cl2N — CID 17239019

About 6,8-dichloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

6,8-dichloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17239019) has the molecular formula C21H21Cl2N and a molecular weight of 358.31 g/mol. Its IUPAC name is 6,8-dichloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 6,8-dichloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17239019
• Molecular Formula: C21H21Cl2N
• Molecular Weight: 358.31 g/mol
• Exact Mass: 357.11
• IUPAC Name: 6,8-dichloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: CC(C)c1ccc(C2Nc3c(Cl)cc(Cl)cc3C3C=CCC32)cc1
• InChI: InChI=1S/C21H21Cl2N/c1-12(2)13-6-8-14(9-7-13)20-17-5-3-4-16(17)18-10-15(22)11-19(23)21(18)24-20/h3-4,6-12,16-17,20,24H,5H2,1-2H3
• InChIKey: JSUNBNZZPXRZCM-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.31
LogP ≤ 5	6.94
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 6,8-dichloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 6,8-dichloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17239019) is 6,8-dichloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 6,8-dichloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 6,8-dichloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CC(C)c1ccc(C2Nc3c(Cl)cc(Cl)cc3C3C=CCC32)cc1.

What is the InChIKey of 6,8-dichloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is JSUNBNZZPXRZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N/c1-12(2)13-6-8-14(9-7-13)20-17-5-3-4-16(17)18-10-15(22)11-19(23)21(18)24-20/h3-4,6-12,16-17,20,24H,5H2,1-2H3.

What are the key properties of 6,8-dichloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

6,8-dichloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 358.31 g/mol, XLogP of 6.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dichloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17239019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).