(3aS,4S,9bS)-4-(2,4-dichlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C21H20Cl2N2O — CID 6979479

About (3aS,4S,9bS)-4-(2,4-dichlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

(3aS,4S,9bS)-4-(2,4-dichlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 6979479) has the molecular formula C21H20Cl2N2O and a molecular weight of 387.31 g/mol. Its IUPAC name is (3aS,4S,9bS)-4-(2,4-dichlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: (3aS,4S,9bS)-4-(2,4-dichlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 6979479
• Molecular Formula: C21H20Cl2N2O
• Molecular Weight: 387.31 g/mol
• Exact Mass: 386.10
• IUPAC Name: (3aS,4S,9bS)-4-(2,4-dichlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: CN(C)C(=O)c1cccc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@H]1CC=C[C@H]21
• InChI: InChI=1S/C21H20Cl2N2O/c1-25(2)21(26)17-8-4-7-15-13-5-3-6-14(13)19(24-20(15)17)16-10-9-12(22)11-18(16)23/h3-5,7-11,13-14,19,24H,6H2,1-2H3/t13-,14-,19-/m0/s1
• InChIKey: WGSSPYJLXXMWPV-NJSLBKSFSA-N
• XLogP: 5.52
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.31
LogP ≤ 5	5.52
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 (3aS,4S,9bS)-4-(2,4-dichlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of (3aS,4S,9bS)-4-(2,4-dichlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 6979479) is (3aS,4S,9bS)-4-(2,4-dichlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

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

The canonical SMILES for (3aS,4S,9bS)-4-(2,4-dichlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is CN(C)C(=O)c1cccc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@H]1CC=C[C@H]21.

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

The InChIKey is WGSSPYJLXXMWPV-NJSLBKSFSA-N. The full InChI is InChI=1S/C21H20Cl2N2O/c1-25(2)21(26)17-8-4-7-15-13-5-3-6-14(13)19(24-20(15)17)16-10-9-12(22)11-18(16)23/h3-5,7-11,13-14,19,24H,6H2,1-2H3/t13-,14-,19-/m0/s1.

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

(3aS,4S,9bS)-4-(2,4-dichlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 387.31 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,9bS)-4-(2,4-dichlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 6979479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).