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

C26H26N2O2S — CID 17237451

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

N-(4-ethoxyphenyl)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17237451) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17237451
• Molecular Formula: C26H26N2O2S
• Molecular Weight: 430.57 g/mol
• Exact Mass: 430.17
• IUPAC Name: N-(4-ethoxyphenyl)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: CCOc1ccc(NC(=O)c2cccc3c2NC(c2sccc2C)C2CC=CC32)cc1
• InChI: InChI=1S/C26H26N2O2S/c1-3-30-18-12-10-17(11-13-18)27-26(29)22-9-5-7-20-19-6-4-8-21(19)24(28-23(20)22)25-16(2)14-15-31-25/h4-7,9-15,19,21,24,28H,3,8H2,1-2H3,(H,27,29)
• InChIKey: GECNYWJCRBUWTM-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.57
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of N-(4-ethoxyphenyl)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17237451) is N-(4-ethoxyphenyl)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is CCOc1ccc(NC(=O)c2cccc3c2NC(c2sccc2C)C2CC=CC32)cc1.

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

The InChIKey is GECNYWJCRBUWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-3-30-18-12-10-17(11-13-18)27-26(29)22-9-5-7-20-19-6-4-8-21(19)24(28-23(20)22)25-16(2)14-15-31-25/h4-7,9-15,19,21,24,28H,3,8H2,1-2H3,(H,27,29).

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

N-(4-ethoxyphenyl)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17237451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).