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

C22H24ClN — CID 17239102

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

9-chloro-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17239102) has the molecular formula C22H24ClN and a molecular weight of 337.89 g/mol. Its IUPAC name is 9-chloro-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 9-chloro-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17239102
• Molecular Formula: C22H24ClN
• Molecular Weight: 337.89 g/mol
• Exact Mass: 337.16
• IUPAC Name: 9-chloro-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1ccc(Cl)c2c1NC(c1ccc(C(C)C)cc1)C1CC=CC21
• InChI: InChI=1S/C22H24ClN/c1-13(2)15-8-10-16(11-9-15)22-18-6-4-5-17(18)20-19(23)12-7-14(3)21(20)24-22/h4-5,7-13,17-18,22,24H,6H2,1-3H3
• InChIKey: XGLZVNDZTPLEOV-UHFFFAOYSA-N
• XLogP: 6.60
• 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	337.89
LogP ≤ 5	6.60
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 9-chloro-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 9-chloro-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17239102) is 9-chloro-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for 9-chloro-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccc(Cl)c2c1NC(c1ccc(C(C)C)cc1)C1CC=CC21.

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

The InChIKey is XGLZVNDZTPLEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN/c1-13(2)15-8-10-16(11-9-15)22-18-6-4-5-17(18)20-19(23)12-7-14(3)21(20)24-22/h4-5,7-13,17-18,22,24H,6H2,1-3H3.

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

9-chloro-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 337.89 g/mol, XLogP of 6.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17239102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).