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

C27H26N2O2 — CID 17242304

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

N-[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide (PubChem CID 17242304) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
• PubChem CID: 17242304
• Molecular Formula: C27H26N2O2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.20
• IUPAC Name: N-[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
• SMILES: CCOc1ccc(C2Nc3ccc(NC(=O)c4ccccc4)cc3C3C=CCC32)cc1
• InChI: InChI=1S/C27H26N2O2/c1-2-31-21-14-11-18(12-15-21)26-23-10-6-9-22(23)24-17-20(13-16-25(24)29-26)28-27(30)19-7-4-3-5-8-19/h3-9,11-17,22-23,26,29H,2,10H2,1H3,(H,28,30)
• InChIKey: RUOLFMJFAOIJEO-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
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 N-[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide?

The IUPAC name of N-[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide (CID 17242304) is N-[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide.

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

The canonical SMILES for N-[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide is CCOc1ccc(C2Nc3ccc(NC(=O)c4ccccc4)cc3C3C=CCC32)cc1.

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

The InChIKey is RUOLFMJFAOIJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-2-31-21-14-11-18(12-15-21)26-23-10-6-9-22(23)24-17-20(13-16-25(24)29-26)28-27(30)19-7-4-3-5-8-19/h3-9,11-17,22-23,26,29H,2,10H2,1H3,(H,28,30).

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

N-[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide has a molecular weight of 410.52 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide is sourced from PubChem (CID 17242304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).