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

C29H31N3O — CID 17238874

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

4-[4-(diethylamino)phenyl]-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17238874) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is 4-[4-(diethylamino)phenyl]-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(diethylamino)phenyl]-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17238874
• Molecular Formula: C29H31N3O
• Molecular Weight: 437.59 g/mol
• Exact Mass: 437.25
• IUPAC Name: 4-[4-(diethylamino)phenyl]-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: CCN(CC)c1ccc(C2Nc3c(C(=O)Nc4ccccc4)cccc3C3C=CCC32)cc1
• InChI: InChI=1S/C29H31N3O/c1-3-32(4-2)22-18-16-20(17-19-22)27-24-13-8-12-23(24)25-14-9-15-26(28(25)31-27)29(33)30-21-10-6-5-7-11-21/h5-12,14-19,23-24,27,31H,3-4,13H2,1-2H3,(H,30,33)
• InChIKey: JRGVJCWPKNKPRC-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.59
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[4-(diethylamino)phenyl]-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of 4-[4-(diethylamino)phenyl]-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17238874) is 4-[4-(diethylamino)phenyl]-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

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

The canonical SMILES for 4-[4-(diethylamino)phenyl]-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is CCN(CC)c1ccc(C2Nc3c(C(=O)Nc4ccccc4)cccc3C3C=CCC32)cc1.

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

The InChIKey is JRGVJCWPKNKPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O/c1-3-32(4-2)22-18-16-20(17-19-22)27-24-13-8-12-23(24)25-14-9-15-26(28(25)31-27)29(33)30-21-10-6-5-7-11-21/h5-12,14-19,23-24,27,31H,3-4,13H2,1-2H3,(H,30,33).

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

4-[4-(diethylamino)phenyl]-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 437.59 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(diethylamino)phenyl]-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17238874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).