N-(1-phenylethyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C25H24N2OS — CID 17243532

About N-(1-phenylethyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

N-(1-phenylethyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17243532) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is N-(1-phenylethyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-(1-phenylethyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17243532
• Molecular Formula: C25H24N2OS
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.16
• IUPAC Name: N-(1-phenylethyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: CC(NC(=O)c1cccc2c1NC(c1cccs1)C1CC=CC21)c1ccccc1
• InChI: InChI=1S/C25H24N2OS/c1-16(17-8-3-2-4-9-17)26-25(28)21-13-6-11-19-18-10-5-12-20(18)24(27-23(19)21)22-14-7-15-29-22/h2-11,13-16,18,20,24,27H,12H2,1H3,(H,26,28)
• InChIKey: FOXUOLUOBSOVLU-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	6.07
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-(1-phenylethyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of N-(1-phenylethyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17243532) is N-(1-phenylethyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

What is the SMILES notation for N-(1-phenylethyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The canonical SMILES for N-(1-phenylethyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is CC(NC(=O)c1cccc2c1NC(c1cccs1)C1CC=CC21)c1ccccc1.

What is the InChIKey of N-(1-phenylethyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The InChIKey is FOXUOLUOBSOVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS/c1-16(17-8-3-2-4-9-17)26-25(28)21-13-6-11-19-18-10-5-12-20(18)24(27-23(19)21)22-14-7-15-29-22/h2-11,13-16,18,20,24,27H,12H2,1H3,(H,26,28).

What are the key properties of N-(1-phenylethyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

N-(1-phenylethyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-phenylethyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17243532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).