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

C26H21Cl3N2O4S — CID 124772968

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

methyl (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate (PubChem CID 124772968) has the molecular formula C26H21Cl3N2O4S and a molecular weight of 563.89 g/mol. Its IUPAC name is methyl (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate
• PubChem CID: 124772968
• Molecular Formula: C26H21Cl3N2O4S
• Molecular Weight: 563.89 g/mol
• Exact Mass: 562.03
• IUPAC Name: methyl (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate
• SMILES: COC(=O)c1cccc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21
• InChI: InChI=1S/C26H21Cl3N2O4S/c1-35-26(32)16-6-4-5-15-22-17(24(30-25(15)16)14-10-9-13(27)11-18(14)28)12-21(23(22)29)36-20-8-3-2-7-19(20)31(33)34/h2-11,17,21-24,30H,12H2,1H3/t17-,21+,22-,23+,24-/m1/s1
• InChIKey: POIMRNZXDNXRME-JYTHNSPOSA-N
• XLogP: 7.73
• TPSA: 81.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.89
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of methyl (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate (CID 124772968) is methyl (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate.

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

The canonical SMILES for methyl (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate is COC(=O)c1cccc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21.

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

The InChIKey is POIMRNZXDNXRME-JYTHNSPOSA-N. The full InChI is InChI=1S/C26H21Cl3N2O4S/c1-35-26(32)16-6-4-5-15-22-17(24(30-25(15)16)14-10-9-13(27)11-18(14)28)12-21(23(22)29)36-20-8-3-2-7-19(20)31(33)34/h2-11,17,21-24,30H,12H2,1H3/t17-,21+,22-,23+,24-/m1/s1.

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

methyl (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate has a molecular weight of 563.89 g/mol, XLogP of 7.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate is sourced from PubChem (CID 124772968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).