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

C23H24Cl2N2O — CID 7264172

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

(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 7264172) has the molecular formula C23H24Cl2N2O and a molecular weight of 415.36 g/mol. Its IUPAC name is (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 7264172
• Molecular Formula: C23H24Cl2N2O
• Molecular Weight: 415.36 g/mol
• Exact Mass: 414.13
• IUPAC Name: (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2
• InChI: InChI=1S/C23H24Cl2N2O/c1-3-27(4-2)23(28)14-8-11-21-19(12-14)16-6-5-7-17(16)22(26-21)18-10-9-15(24)13-20(18)25/h5-6,8-13,16-17,22,26H,3-4,7H2,1-2H3/t16-,17-,22-/m1/s1
• InChIKey: SSWHUEHHYRFWSO-DRSNIGMVSA-N
• XLogP: 6.30
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.36
LogP ≤ 5	6.30
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 (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The IUPAC name of (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 7264172) is (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

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

The canonical SMILES for (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2.

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

The InChIKey is SSWHUEHHYRFWSO-DRSNIGMVSA-N. The full InChI is InChI=1S/C23H24Cl2N2O/c1-3-27(4-2)23(28)14-8-11-21-19(12-14)16-6-5-7-17(16)22(26-21)18-10-9-15(24)13-20(18)25/h5-6,8-13,16-17,22,26H,3-4,7H2,1-2H3/t16-,17-,22-/m1/s1.

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

(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 415.36 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 7264172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).