N-butan-2-yl-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C23H25ClN2O — CID 17239596

About N-butan-2-yl-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

N-butan-2-yl-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 17239596) has the molecular formula C23H25ClN2O and a molecular weight of 380.92 g/mol. Its IUPAC name is N-butan-2-yl-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 17239596
• Molecular Formula: C23H25ClN2O
• Molecular Weight: 380.92 g/mol
• Exact Mass: 380.17
• IUPAC Name: N-butan-2-yl-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: CCC(C)NC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1Cl)N2
• InChI: InChI=1S/C23H25ClN2O/c1-3-14(2)25-23(27)15-11-12-21-19(13-15)16-8-6-9-17(16)22(26-21)18-7-4-5-10-20(18)24/h4-8,10-14,16-17,22,26H,3,9H2,1-2H3,(H,25,27)
• InChIKey: WZWURGQFAQEKEZ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.92
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
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 N-butan-2-yl-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The IUPAC name of N-butan-2-yl-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 17239596) is N-butan-2-yl-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

What is the SMILES notation for N-butan-2-yl-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The canonical SMILES for N-butan-2-yl-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is CCC(C)NC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1Cl)N2.

What is the InChIKey of N-butan-2-yl-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The InChIKey is WZWURGQFAQEKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O/c1-3-14(2)25-23(27)15-11-12-21-19(13-15)16-8-6-9-17(16)22(26-21)18-7-4-5-10-20(18)24/h4-8,10-14,16-17,22,26H,3,9H2,1-2H3,(H,25,27).

What are the key properties of N-butan-2-yl-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

N-butan-2-yl-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 380.92 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 17239596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).