[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone

C26H30N2O2 — CID 17242226

About [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone

[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone (PubChem CID 17242226) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone
• PubChem CID: 17242226
• Molecular Formula: C26H30N2O2
• Molecular Weight: 402.54 g/mol
• Exact Mass: 402.23
• IUPAC Name: [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone
• SMILES: CCOc1ccc(C2Nc3c(C(=O)N4CCCCC4)cccc3C3C=CCC32)cc1
• InChI: InChI=1S/C26H30N2O2/c1-2-30-19-14-12-18(13-15-19)24-21-9-6-8-20(21)22-10-7-11-23(25(22)27-24)26(29)28-16-4-3-5-17-28/h6-8,10-15,20-21,24,27H,2-5,9,16-17H2,1H3
• InChIKey: LMZZFNIEIQKSLT-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.54
LogP ≤ 5	5.54
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-6-yl]-piperidin-1-ylmethanone?

The IUPAC name of [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone (CID 17242226) is [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone?

The canonical SMILES for [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone is CCOc1ccc(C2Nc3c(C(=O)N4CCCCC4)cccc3C3C=CCC32)cc1.

What is the InChIKey of [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone?

The InChIKey is LMZZFNIEIQKSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-2-30-19-14-12-18(13-15-19)24-21-9-6-8-20(21)22-10-7-11-23(25(22)27-24)26(29)28-16-4-3-5-17-28/h6-8,10-15,20-21,24,27H,2-5,9,16-17H2,1H3.

What are the key properties of [4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone?

[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone has a molecular weight of 402.54 g/mol, XLogP of 5.54, 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-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 17242226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).