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

C25H24N2OS — CID 17243545

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

N-(3,4-dimethylphenyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17243545) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17243545
• Molecular Formula: C25H24N2OS
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.16
• IUPAC Name: N-(3,4-dimethylphenyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cccc3c2NC(c2cccs2)C2CC=CC32)cc1C
• InChI: InChI=1S/C25H24N2OS/c1-15-11-12-17(14-16(15)2)26-25(28)21-9-4-7-19-18-6-3-8-20(18)24(27-23(19)21)22-10-5-13-29-22/h3-7,9-14,18,20,24,27H,8H2,1-2H3,(H,26,28)
• InChIKey: KSQULPQNYAEGRT-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	6.44
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-(3,4-dimethylphenyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of N-(3,4-dimethylphenyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17243545) is N-(3,4-dimethylphenyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

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

The canonical SMILES for N-(3,4-dimethylphenyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is Cc1ccc(NC(=O)c2cccc3c2NC(c2cccs2)C2CC=CC32)cc1C.

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

The InChIKey is KSQULPQNYAEGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS/c1-15-11-12-17(14-16(15)2)26-25(28)21-9-4-7-19-18-6-3-8-20(18)24(27-23(19)21)22-10-5-13-29-22/h3-7,9-14,18,20,24,27H,8H2,1-2H3,(H,26,28).

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

N-(3,4-dimethylphenyl)-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 6.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17243545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).