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

C25H21Cl2N3O5S — CID 11918329

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

(1S,2R,3aR,4S,9bS)-1-chloro-4-(2-chlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (PubChem CID 11918329) has the molecular formula C25H21Cl2N3O5S and a molecular weight of 546.43 g/mol. Its IUPAC name is (1S,2R,3aR,4S,9bS)-1-chloro-4-(2-chlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (1S,2R,3aR,4S,9bS)-1-chloro-4-(2-chlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• PubChem CID: 11918329
• Molecular Formula: C25H21Cl2N3O5S
• Molecular Weight: 546.43 g/mol
• Exact Mass: 545.06
• IUPAC Name: (1S,2R,3aR,4S,9bS)-1-chloro-4-(2-chlorophenyl)-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](c1ccccc1Cl)[C@@H]1C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21
• InChI: InChI=1S/C25H21Cl2N3O5S/c1-35-19-11-13(29(31)32)10-15-22-16(24(28-25(15)19)14-6-2-3-7-17(14)26)12-21(23(22)27)36-20-9-5-4-8-18(20)30(33)34/h2-11,16,21-24,28H,12H2,1H3/t16-,21-,22-,23-,24-/m1/s1
• InChIKey: JIMKMDDRROAWOA-UMAORYOQSA-N
• XLogP: 7.20
• TPSA: 107.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.43
LogP ≤ 5	7.20
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 (1S,2R,3aR,4S,9bS)-1-chloro-4-(2-chlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The IUPAC name of (1S,2R,3aR,4S,9bS)-1-chloro-4-(2-chlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (CID 11918329) is (1S,2R,3aR,4S,9bS)-1-chloro-4-(2-chlorophenyl)-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 (1S,2R,3aR,4S,9bS)-1-chloro-4-(2-chlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The canonical SMILES for (1S,2R,3aR,4S,9bS)-1-chloro-4-(2-chlorophenyl)-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](c1ccccc1Cl)[C@@H]1C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21.

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

The InChIKey is JIMKMDDRROAWOA-UMAORYOQSA-N. The full InChI is InChI=1S/C25H21Cl2N3O5S/c1-35-19-11-13(29(31)32)10-15-22-16(24(28-25(15)19)14-6-2-3-7-17(14)26)12-21(23(22)27)36-20-9-5-4-8-18(20)30(33)34/h2-11,16,21-24,28H,12H2,1H3/t16-,21-,22-,23-,24-/m1/s1.

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

(1S,2R,3aR,4S,9bS)-1-chloro-4-(2-chlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline has a molecular weight of 546.43 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aR,4S,9bS)-1-chloro-4-(2-chlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is sourced from PubChem (CID 11918329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).