(1S,2R,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid

C25H20ClN3O6S — CID 100878634

About (1S,2R,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid

(1S,2R,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 100878634) has the molecular formula C25H20ClN3O6S and a molecular weight of 525.97 g/mol. Its IUPAC name is (1S,2R,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid
• PubChem CID: 100878634
• Molecular Formula: C25H20ClN3O6S
• Molecular Weight: 525.97 g/mol
• Exact Mass: 525.08
• IUPAC Name: (1S,2R,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2
• InChI: InChI=1S/C25H20ClN3O6S/c26-23-21(36-20-4-2-1-3-19(20)29(34)35)12-17-22(23)16-11-14(25(30)31)7-10-18(16)27-24(17)13-5-8-15(9-6-13)28(32)33/h1-11,17,21-24,27H,12H2,(H,30,31)/t17-,21+,22-,23+,24+/m0/s1
• InChIKey: BXZNFNNRNHSIMT-NCIBMYPZSA-N
• XLogP: 6.24
• TPSA: 135.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.97
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
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,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid?

The IUPAC name of (1S,2R,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid (CID 100878634) is (1S,2R,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid.

What is the SMILES notation for (1S,2R,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid?

The canonical SMILES for (1S,2R,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2.

What is the InChIKey of (1S,2R,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid?

The InChIKey is BXZNFNNRNHSIMT-NCIBMYPZSA-N. The full InChI is InChI=1S/C25H20ClN3O6S/c26-23-21(36-20-4-2-1-3-19(20)29(34)35)12-17-22(23)16-11-14(25(30)31)7-10-18(16)27-24(17)13-5-8-15(9-6-13)28(32)33/h1-11,17,21-24,27H,12H2,(H,30,31)/t17-,21+,22-,23+,24+/m0/s1.

What are the key properties of (1S,2R,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid?

(1S,2R,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid has a molecular weight of 525.97 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 100878634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).