(1R,2S,3aR,4S,9bS)-1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

C25H20Cl3N3O5S — CID 124837006

About (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

(1R,2S,3aR,4S,9bS)-1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (PubChem CID 124837006) has the molecular formula C25H20Cl3N3O5S and a molecular weight of 580.88 g/mol. Its IUPAC name is (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• PubChem CID: 124837006
• Molecular Formula: C25H20Cl3N3O5S
• Molecular Weight: 580.88 g/mol
• Exact Mass: 579.02
• IUPAC Name: (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• SMILES: COc1cc([N+](=O)[O-])cc2c1N[C@H](c1cccc(Cl)c1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21
• InChI: InChI=1S/C25H20Cl3N3O5S/c1-36-18-10-12(30(32)33)9-14-21-15(24(29-25(14)18)13-5-4-6-16(26)22(13)27)11-20(23(21)28)37-19-8-3-2-7-17(19)31(34)35/h2-10,15,20-21,23-24,29H,11H2,1H3/t15-,20+,21-,23+,24-/m1/s1
• InChIKey: WSVGRSLQYIDBPC-CRFIRMQYSA-N
• XLogP: 7.86
• TPSA: 107.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.88
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The IUPAC name of (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (CID 124837006) is (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

What is the SMILES notation for (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The canonical SMILES for (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is COc1cc([N+](=O)[O-])cc2c1N[C@H](c1cccc(Cl)c1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21.

What is the InChIKey of (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The InChIKey is WSVGRSLQYIDBPC-CRFIRMQYSA-N. The full InChI is InChI=1S/C25H20Cl3N3O5S/c1-36-18-10-12(30(32)33)9-14-21-15(24(29-25(14)18)13-5-4-6-16(26)22(13)27)11-20(23(21)28)37-19-8-3-2-7-17(19)31(34)35/h2-10,15,20-21,23-24,29H,11H2,1H3/t15-,20+,21-,23+,24-/m1/s1.

What are the key properties of (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

(1R,2S,3aR,4S,9bS)-1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline has a molecular weight of 580.88 g/mol, XLogP of 7.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is sourced from PubChem (CID 124837006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).