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

C22H22N2 — CID 17237889

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

4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile (PubChem CID 17237889) 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-6-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile
• PubChem CID: 17237889
• 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-6-carbonitrile
• SMILES: Cc1cc(C)c(C2Nc3c(C#N)cccc3C3C=CCC32)c(C)c1
• InChI: InChI=1S/C22H22N2/c1-13-10-14(2)20(15(3)11-13)22-19-9-5-7-17(19)18-8-4-6-16(12-23)21(18)24-22/h4-8,10-11,17,19,22,24H,9H2,1-3H3
• InChIKey: GXXJBJRRCBHLIQ-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-6-carbonitrile?

The IUPAC name of 4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile (CID 17237889) is 4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile.

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

The canonical SMILES for 4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile is Cc1cc(C)c(C2Nc3c(C#N)cccc3C3C=CCC32)c(C)c1.

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

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

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

4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-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-6-carbonitrile is sourced from PubChem (CID 17237889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).