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

C22H22Cl2N2O — CID 17241512

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

4-(2,4-dichlorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 17241512) has the molecular formula C22H22Cl2N2O and a molecular weight of 401.34 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-(2,4-dichlorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 17241512
• Molecular Formula: C22H22Cl2N2O
• Molecular Weight: 401.34 g/mol
• Exact Mass: 400.11
• IUPAC Name: 4-(2,4-dichlorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: CCCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)cc1Cl)N2
• InChI: InChI=1S/C22H22Cl2N2O/c1-2-10-25-22(27)13-6-9-20-18(11-13)15-4-3-5-16(15)21(26-20)17-8-7-14(23)12-19(17)24/h3-4,6-9,11-12,15-16,21,26H,2,5,10H2,1H3,(H,25,27)
• InChIKey: OKCBUJZRRGWHHS-UHFFFAOYSA-N
• XLogP: 5.96
• 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	401.34
LogP ≤ 5	5.96
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 4-(2,4-dichlorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The IUPAC name of 4-(2,4-dichlorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 17241512) is 4-(2,4-dichlorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

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

The canonical SMILES for 4-(2,4-dichlorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is CCCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)cc1Cl)N2.

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

The InChIKey is OKCBUJZRRGWHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O/c1-2-10-25-22(27)13-6-9-20-18(11-13)15-4-3-5-16(15)21(26-20)17-8-7-14(23)12-19(17)24/h3-4,6-9,11-12,15-16,21,26H,2,5,10H2,1H3,(H,25,27).

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

4-(2,4-dichlorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 401.34 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichlorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 17241512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).