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

C22H22N2 — CID 17237885

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

4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile (PubChem CID 17237885) has the molecular formula C22H22N2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile
• PubChem CID: 17237885
• Molecular Formula: C22H22N2
• Molecular Weight: 314.43 g/mol
• Exact Mass: 314.18
• IUPAC Name: 4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile
• SMILES: Cc1cc(C)c(C2Nc3ccc(C#N)cc3C3C=CCC32)c(C)c1
• InChI: InChI=1S/C22H22N2/c1-13-9-14(2)21(15(3)10-13)22-18-6-4-5-17(18)19-11-16(12-23)7-8-20(19)24-22/h4-5,7-11,17-18,22,24H,6H2,1-3H3
• InChIKey: FOSHDZGXHUQFSB-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 35.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	314.43
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile?

The IUPAC name of 4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile (CID 17237885) is 4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile.

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

The canonical SMILES for 4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile is Cc1cc(C)c(C2Nc3ccc(C#N)cc3C3C=CCC32)c(C)c1.

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

The InChIKey is FOSHDZGXHUQFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2/c1-13-9-14(2)21(15(3)10-13)22-18-6-4-5-17(18)19-11-16(12-23)7-8-20(19)24-22/h4-5,7-11,17-18,22,24H,6H2,1-3H3.

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

4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile has a molecular weight of 314.43 g/mol, XLogP of 5.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile is sourced from PubChem (CID 17237885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).