[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone

C25H28N2O2 — CID 17242286

About [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone

[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone (PubChem CID 17242286) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 17242286
• Molecular Formula: C25H28N2O2
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.22
• IUPAC Name: [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone
• SMILES: CCOc1ccc(C2Nc3ccc(C(=O)N4CCCC4)cc3C3C=CCC32)cc1
• InChI: InChI=1S/C25H28N2O2/c1-2-29-19-11-8-17(9-12-19)24-21-7-5-6-20(21)22-16-18(10-13-23(22)26-24)25(28)27-14-3-4-15-27/h5-6,8-13,16,20-21,24,26H,2-4,7,14-15H2,1H3
• InChIKey: UYGORUOIVZBDCJ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone (CID 17242286) is [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone is CCOc1ccc(C2Nc3ccc(C(=O)N4CCCC4)cc3C3C=CCC32)cc1.

What is the InChIKey of [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is UYGORUOIVZBDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-2-29-19-11-8-17(9-12-19)24-21-7-5-6-20(21)22-16-18(10-13-23(22)26-24)25(28)27-14-3-4-15-27/h5-6,8-13,16,20-21,24,26H,2-4,7,14-15H2,1H3.

What are the key properties of [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone?

[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 388.51 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 17242286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).