N-(4-ethoxyphenyl)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C27H26N2O2 — CID 17244261

About N-(4-ethoxyphenyl)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

N-(4-ethoxyphenyl)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17244261) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17244261
• Molecular Formula: C27H26N2O2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.20
• IUPAC Name: N-(4-ethoxyphenyl)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: CCOc1ccc(NC(=O)c2cccc3c2NC(c2ccccc2)C2CC=CC32)cc1
• InChI: InChI=1S/C27H26N2O2/c1-2-31-20-16-14-19(15-17-20)28-27(30)24-13-7-12-23-21-10-6-11-22(21)25(29-26(23)24)18-8-4-3-5-9-18/h3-10,12-17,21-22,25,29H,2,11H2,1H3,(H,28,30)
• InChIKey: YTYNTLVDDIWLOU-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-ethoxyphenyl)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of N-(4-ethoxyphenyl)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17244261) is N-(4-ethoxyphenyl)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

What is the SMILES notation for N-(4-ethoxyphenyl)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The canonical SMILES for N-(4-ethoxyphenyl)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is CCOc1ccc(NC(=O)c2cccc3c2NC(c2ccccc2)C2CC=CC32)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

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

What are the key properties of N-(4-ethoxyphenyl)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

N-(4-ethoxyphenyl)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide 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-ethoxyphenyl)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17244261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).