4-(4-methylsulfanylphenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C24H27NO2S — CID 17244458

About 4-(4-methylsulfanylphenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(4-methylsulfanylphenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17244458) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 4-(4-methylsulfanylphenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17244458
• Molecular Formula: C24H27NO2S
• Molecular Weight: 393.55 g/mol
• Exact Mass: 393.18
• IUPAC Name: 4-(4-methylsulfanylphenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: CSc1ccc(C2Nc3c(OCC4CCCO4)cccc3C3C=CCC32)cc1
• InChI: InChI=1S/C24H27NO2S/c1-28-18-12-10-16(11-13-18)23-20-7-2-6-19(20)21-8-3-9-22(24(21)25-23)27-15-17-5-4-14-26-17/h2-3,6,8-13,17,19-20,23,25H,4-5,7,14-15H2,1H3
• InChIKey: HIJBANBYSYLIMP-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.55
LogP ≤ 5	5.79
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 4-(4-methylsulfanylphenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 4-(4-methylsulfanylphenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17244458) is 4-(4-methylsulfanylphenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 4-(4-methylsulfanylphenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 4-(4-methylsulfanylphenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CSc1ccc(C2Nc3c(OCC4CCCO4)cccc3C3C=CCC32)cc1.

What is the InChIKey of 4-(4-methylsulfanylphenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is HIJBANBYSYLIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-28-18-12-10-16(11-13-18)23-20-7-2-6-19(20)21-8-3-9-22(24(21)25-23)27-15-17-5-4-14-26-17/h2-3,6,8-13,17,19-20,23,25H,4-5,7,14-15H2,1H3.

What are the key properties of 4-(4-methylsulfanylphenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

4-(4-methylsulfanylphenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 393.55 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylsulfanylphenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17244458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).