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

C26H26N2OS — CID 17237611

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

4-(5-methylthiophen-2-yl)-N-(1-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17237611) has the molecular formula C26H26N2OS and a molecular weight of 414.57 g/mol. Its IUPAC name is 4-(5-methylthiophen-2-yl)-N-(1-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-(5-methylthiophen-2-yl)-N-(1-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17237611
• Molecular Formula: C26H26N2OS
• Molecular Weight: 414.57 g/mol
• Exact Mass: 414.18
• IUPAC Name: 4-(5-methylthiophen-2-yl)-N-(1-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: Cc1ccc(C2Nc3c(C(=O)NC(C)c4ccccc4)cccc3C3C=CCC32)s1
• InChI: InChI=1S/C26H26N2OS/c1-16-14-15-23(30-16)25-21-12-6-10-19(21)20-11-7-13-22(24(20)28-25)26(29)27-17(2)18-8-4-3-5-9-18/h3-11,13-15,17,19,21,25,28H,12H2,1-2H3,(H,27,29)
• InChIKey: ITXABGMGUREIJO-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.57
LogP ≤ 5	6.37
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 4-(5-methylthiophen-2-yl)-N-(1-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of 4-(5-methylthiophen-2-yl)-N-(1-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17237611) is 4-(5-methylthiophen-2-yl)-N-(1-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

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

The canonical SMILES for 4-(5-methylthiophen-2-yl)-N-(1-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is Cc1ccc(C2Nc3c(C(=O)NC(C)c4ccccc4)cccc3C3C=CCC32)s1.

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

The InChIKey is ITXABGMGUREIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2OS/c1-16-14-15-23(30-16)25-21-12-6-10-19(21)20-11-7-13-22(24(20)28-25)26(29)27-17(2)18-8-4-3-5-9-18/h3-11,13-15,17,19,21,25,28H,12H2,1-2H3,(H,27,29).

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

4-(5-methylthiophen-2-yl)-N-(1-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-methylthiophen-2-yl)-N-(1-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17237611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).