N-tert-butyl-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C23H24Cl2N2O — CID 17243049

About N-tert-butyl-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

N-tert-butyl-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17243049) has the molecular formula C23H24Cl2N2O and a molecular weight of 415.36 g/mol. Its IUPAC name is N-tert-butyl-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17243049
• Molecular Formula: C23H24Cl2N2O
• Molecular Weight: 415.36 g/mol
• Exact Mass: 414.13
• IUPAC Name: N-tert-butyl-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: CC(C)(C)NC(=O)c1cccc2c1NC(c1c(Cl)cccc1Cl)C1CC=CC21
• InChI: InChI=1S/C23H24Cl2N2O/c1-23(2,3)27-22(28)16-10-5-8-14-13-7-4-9-15(13)21(26-20(14)16)19-17(24)11-6-12-18(19)25/h4-8,10-13,15,21,26H,9H2,1-3H3,(H,27,28)
• InChIKey: ROLAFEXMLUVDFO-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.36
LogP ≤ 5	6.35
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-tert-butyl-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of N-tert-butyl-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17243049) is N-tert-butyl-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

What is the SMILES notation for N-tert-butyl-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The canonical SMILES for N-tert-butyl-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is CC(C)(C)NC(=O)c1cccc2c1NC(c1c(Cl)cccc1Cl)C1CC=CC21.

What is the InChIKey of N-tert-butyl-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The InChIKey is ROLAFEXMLUVDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O/c1-23(2,3)27-22(28)16-10-5-8-14-13-7-4-9-15(13)21(26-20(14)16)19-17(24)11-6-12-18(19)25/h4-8,10-13,15,21,26H,9H2,1-3H3,(H,27,28).

What are the key properties of N-tert-butyl-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

N-tert-butyl-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 415.36 g/mol, XLogP of 6.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17243049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).