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

C26H26N2OS — CID 17237498

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

N-ethyl-4-(3-methylthiophen-2-yl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17237498) has the molecular formula C26H26N2OS and a molecular weight of 414.57 g/mol. Its IUPAC name is N-ethyl-4-(3-methylthiophen-2-yl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-4-(3-methylthiophen-2-yl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17237498
• Molecular Formula: C26H26N2OS
• Molecular Weight: 414.57 g/mol
• Exact Mass: 414.18
• IUPAC Name: N-ethyl-4-(3-methylthiophen-2-yl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: CCN(C(=O)c1cccc2c1NC(c1sccc1C)C1CC=CC21)c1ccccc1
• InChI: InChI=1S/C26H26N2OS/c1-3-28(18-9-5-4-6-10-18)26(29)22-14-8-12-20-19-11-7-13-21(19)24(27-23(20)22)25-17(2)15-16-30-25/h4-12,14-16,19,21,24,27H,3,13H2,1-2H3
• InChIKey: OGPNGOSWNYBSPE-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• 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	6.55
H-Bond Donors ≤ 5	1
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-ethyl-4-(3-methylthiophen-2-yl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of N-ethyl-4-(3-methylthiophen-2-yl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17237498) is N-ethyl-4-(3-methylthiophen-2-yl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

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

The canonical SMILES for N-ethyl-4-(3-methylthiophen-2-yl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is CCN(C(=O)c1cccc2c1NC(c1sccc1C)C1CC=CC21)c1ccccc1.

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

The InChIKey is OGPNGOSWNYBSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2OS/c1-3-28(18-9-5-4-6-10-18)26(29)22-14-8-12-20-19-11-7-13-21(19)24(27-23(20)22)25-17(2)15-16-30-25/h4-12,14-16,19,21,24,27H,3,13H2,1-2H3.

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

N-ethyl-4-(3-methylthiophen-2-yl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(3-methylthiophen-2-yl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17237498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).