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

C26H22Cl2N2O — CID 17241381

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

4-(2,3-dichlorophenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 17241381) has the molecular formula C26H22Cl2N2O and a molecular weight of 449.38 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-(2,3-dichlorophenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 17241381
• Molecular Formula: C26H22Cl2N2O
• Molecular Weight: 449.38 g/mol
• Exact Mass: 448.11
• IUPAC Name: 4-(2,3-dichlorophenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: CN(C(=O)c1ccc2c(c1)C1C=CCC1C(c1cccc(Cl)c1Cl)N2)c1ccccc1
• InChI: InChI=1S/C26H22Cl2N2O/c1-30(17-7-3-2-4-8-17)26(31)16-13-14-23-21(15-16)18-9-5-10-19(18)25(29-23)20-11-6-12-22(27)24(20)28/h2-9,11-15,18-19,25,29H,10H2,1H3
• InChIKey: TVABSGZAESDFQJ-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.38
LogP ≤ 5	7.10
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-(2,3-dichlorophenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The IUPAC name of 4-(2,3-dichlorophenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 17241381) is 4-(2,3-dichlorophenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

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

The canonical SMILES for 4-(2,3-dichlorophenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is CN(C(=O)c1ccc2c(c1)C1C=CCC1C(c1cccc(Cl)c1Cl)N2)c1ccccc1.

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

The InChIKey is TVABSGZAESDFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O/c1-30(17-7-3-2-4-8-17)26(31)16-13-14-23-21(15-16)18-9-5-10-19(18)25(29-23)20-11-6-12-22(27)24(20)28/h2-9,11-15,18-19,25,29H,10H2,1H3.

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

4-(2,3-dichlorophenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 449.38 g/mol, XLogP of 7.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dichlorophenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 17241381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).