(1R,2S,3aR,4S,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid

C20H18Cl2N2O4S — CID 129449086

About (1R,2S,3aR,4S,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid

(1R,2S,3aR,4S,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 129449086) has the molecular formula C20H18Cl2N2O4S and a molecular weight of 453.35 g/mol. Its IUPAC name is (1R,2S,3aR,4S,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,3aR,4S,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
• PubChem CID: 129449086
• Molecular Formula: C20H18Cl2N2O4S
• Molecular Weight: 453.35 g/mol
• Exact Mass: 452.04
• IUPAC Name: (1R,2S,3aR,4S,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
• SMILES: Cc1ccc2c(c1Cl)N[C@H](C(=O)O)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21
• InChI: InChI=1S/C20H18Cl2N2O4S/c1-9-6-7-10-15-11(19(20(25)26)23-18(10)16(9)21)8-14(17(15)22)29-13-5-3-2-4-12(13)24(27)28/h2-7,11,14-15,17,19,23H,8H2,1H3,(H,25,26)/t11-,14+,15+,17+,19+/m1/s1
• InChIKey: YCLFNFMIGLHWRQ-SRXGNBAJSA-N
• XLogP: 5.31
• TPSA: 92.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.35
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid?

The IUPAC name of (1R,2S,3aR,4S,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid (CID 129449086) is (1R,2S,3aR,4S,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid.

What is the SMILES notation for (1R,2S,3aR,4S,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid?

The canonical SMILES for (1R,2S,3aR,4S,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid is Cc1ccc2c(c1Cl)N[C@H](C(=O)O)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21.

What is the InChIKey of (1R,2S,3aR,4S,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid?

The InChIKey is YCLFNFMIGLHWRQ-SRXGNBAJSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4S/c1-9-6-7-10-15-11(19(20(25)26)23-18(10)16(9)21)8-14(17(15)22)29-13-5-3-2-4-12(13)24(27)28/h2-7,11,14-15,17,19,23H,8H2,1H3,(H,25,26)/t11-,14+,15+,17+,19+/m1/s1.

What are the key properties of (1R,2S,3aR,4S,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid?

(1R,2S,3aR,4S,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 453.35 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3aR,4S,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 129449086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).