4-(3-chlorophenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C25H29ClN2O — CID 17238655

About 4-(3-chlorophenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

4-(3-chlorophenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 17238655) has the molecular formula C25H29ClN2O and a molecular weight of 408.97 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 17238655
• Molecular Formula: C25H29ClN2O
• Molecular Weight: 408.97 g/mol
• Exact Mass: 408.20
• IUPAC Name: 4-(3-chlorophenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: CCCN(CCC)C(=O)c1ccc2c(c1)C1C=CCC1C(c1cccc(Cl)c1)N2
• InChI: InChI=1S/C25H29ClN2O/c1-3-13-28(14-4-2)25(29)18-11-12-23-22(16-18)20-9-6-10-21(20)24(27-23)17-7-5-8-19(26)15-17/h5-9,11-12,15-16,20-21,24,27H,3-4,10,13-14H2,1-2H3
• InChIKey: FVIZUQMJBXIGFP-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.97
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-(3-chlorophenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The IUPAC name of 4-(3-chlorophenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 17238655) is 4-(3-chlorophenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

What is the SMILES notation for 4-(3-chlorophenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The canonical SMILES for 4-(3-chlorophenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is CCCN(CCC)C(=O)c1ccc2c(c1)C1C=CCC1C(c1cccc(Cl)c1)N2.

What is the InChIKey of 4-(3-chlorophenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The InChIKey is FVIZUQMJBXIGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O/c1-3-13-28(14-4-2)25(29)18-11-12-23-22(16-18)20-9-6-10-21(20)24(27-23)17-7-5-8-19(26)15-17/h5-9,11-12,15-16,20-21,24,27H,3-4,10,13-14H2,1-2H3.

What are the key properties of 4-(3-chlorophenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

4-(3-chlorophenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 408.97 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 17238655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).